AB70587
427-49-6 | Alpha-cyclopentylmandelic acid
Manufacturer: A2B Chem
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CatalogNumber
AB70587
ChemicalName
Alpha-cyclopentylmandelic acid
CasNumber
427-49-6
MolecularFormula
C13H16O3
MolecularWeight
220.2643
MdlNumber
MFCD00019296
Smiles
OC(=O)C(c1ccccc1)(C1CCCC1)O
NscNumber
96637
Complexity
252
Covalently-bondedUnitCount
1
HeavyAtomCount
16
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
2
RotatableBondCount
3
UndefinedAtomStereocenterCount
1
Xlogp3
2.5
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CatalogNumber: AB70587
ChemicalName: Alpha-cyclopentylmandelic acid
CasNumber: 427-49-6
MolecularFormula: C13H16O3
MolecularWeight: 220.2643
MdlNumber: MFCD00019296
Smiles: OC(=O)C(c1ccccc1)(C1CCCC1)O
NscNumber: 96637
Complexity: 252
Covalently-bondedUnitCount: 1
HeavyAtomCount: 16
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 2
RotatableBondCount: 3
UndefinedAtomStereocenterCount: 1
Xlogp3: 2.5
CatalogNumber:
AB70587
ChemicalName:
Alpha-cyclopentylmandelic acid
CasNumber:
427-49-6
MolecularFormula:
C13H16O3
MolecularWeight:
220.2643
MdlNumber:
MFCD00019296
Smiles:
OC(=O)C(c1ccccc1)(C1CCCC1)O
NscNumber:
96637
Complexity:
252
Covalently-bondedUnitCount:
1
HeavyAtomCount:
16
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
2
RotatableBondCount:
3
UndefinedAtomStereocenterCount:
1
Xlogp3:
2.5
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O.[Na+].[Na+]
NscNumber: __
Complexity: 266
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@@H]1O)O)O.[Na+].[Na+]
NscNumber:
__
Complexity:
266
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: ON=C(C(=NO)c1ccco1)c1ccco1
NscNumber: __
Complexity: __
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: __
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
ON=C(C(=NO)c1ccco1)c1ccco1
NscNumber:
__
Complexity:
__
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
__