AB45118
688-04-0 | 4-Oxo-2-propylpentanoic acid
Manufacturer: A2B Chem
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CatalogNumber
AB45118
ChemicalName
4-Oxo-2-propylpentanoic acid
CasNumber
688-04-0
MolecularFormula
C8H14O3
MolecularWeight
158.195
MdlNumber
MFCD00778675
Smiles
CCCC(C(=O)O)CC(=O)C
Complexity
151
Covalently-bondedUnitCount
1
HeavyAtomCount
11
HydrogenBondAcceptorCount
3
HydrogenBondDonorCount
1
RotatableBondCount
5
UndefinedAtomStereocenterCount
1
Xlogp3
0.8
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CatalogNumber: AB45118
ChemicalName: 4-Oxo-2-propylpentanoic acid
CasNumber: 688-04-0
MolecularFormula: C8H14O3
MolecularWeight: 158.195
MdlNumber: MFCD00778675
Smiles: CCCC(C(=O)O)CC(=O)C
Complexity: 151
Covalently-bondedUnitCount: 1
HeavyAtomCount: 11
HydrogenBondAcceptorCount: 3
HydrogenBondDonorCount: 1
RotatableBondCount: 5
UndefinedAtomStereocenterCount: 1
Xlogp3: 0.8
CatalogNumber:
AB45118
ChemicalName:
4-Oxo-2-propylpentanoic acid
CasNumber:
688-04-0
MolecularFormula:
C8H14O3
MolecularWeight:
158.195
MdlNumber:
MFCD00778675
Smiles:
CCCC(C(=O)O)CC(=O)C
Complexity:
151
Covalently-bondedUnitCount:
1
HeavyAtomCount:
11
HydrogenBondAcceptorCount:
3
HydrogenBondDonorCount:
1
RotatableBondCount:
5
UndefinedAtomStereocenterCount:
1
Xlogp3:
0.8
CatalogNumber: __
ChemicalName: __
CasNumber: __
MolecularFormula: __
MolecularWeight: __
MdlNumber: __
Smiles: O=C1CC(C(C1)C(=O)O)C(=O)O
Complexity: 220
Covalently-bondedUnitCount: __
HeavyAtomCount: __
HydrogenBondAcceptorCount: __
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: -1.3
CatalogNumber:
__
ChemicalName:
__
CasNumber:
__
MolecularFormula:
__
MolecularWeight:
__
MdlNumber:
__
Smiles:
O=C1CC(C(C1)C(=O)O)C(=O)O
Complexity:
220
Covalently-bondedUnitCount:
__
HeavyAtomCount:
__
HydrogenBondAcceptorCount:
__
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
-1.3
CatalogNumber: AB45120
ChemicalName: Tetrahydropyran-4-one
CasNumber: 29943-42-8
MolecularFormula: C5H8O2
MolecularWeight: 100.1158
MdlNumber: MFCD00006581
Smiles: O=C1CCOCC1
Complexity: 70.1
Covalently-bondedUnitCount: 1
HeavyAtomCount: 7
HydrogenBondAcceptorCount: 2
HydrogenBondDonorCount: __
RotatableBondCount: __
UndefinedAtomStereocenterCount: __
Xlogp3: -0.5
CatalogNumber:
AB45120
ChemicalName:
Tetrahydropyran-4-one
CasNumber:
29943-42-8
MolecularFormula:
C5H8O2
MolecularWeight:
100.1158
MdlNumber:
MFCD00006581
Smiles:
O=C1CCOCC1
Complexity:
70.1
Covalently-bondedUnitCount:
1
HeavyAtomCount:
7
HydrogenBondAcceptorCount:
2
HydrogenBondDonorCount:
__
RotatableBondCount:
__
UndefinedAtomStereocenterCount:
__
Xlogp3:
-0.5
CatalogNumber: AB45121
ChemicalName: 4-Pentyn-1-ol
CasNumber: 5390-04-5
MolecularFormula: C5H8O
MolecularWeight: 84.11642
MdlNumber: MFCD00002974
Smiles: OCCCC#C
Complexity: 57.6
Covalently-bondedUnitCount: 1
HeavyAtomCount: 6
HydrogenBondAcceptorCount: 1
HydrogenBondDonorCount: 1
RotatableBondCount: 2
UndefinedAtomStereocenterCount: 1
Xlogp3: 0.5
CatalogNumber:
AB45121
ChemicalName:
4-Pentyn-1-ol
CasNumber:
5390-04-5
MolecularFormula:
C5H8O
MolecularWeight:
84.11642
MdlNumber:
MFCD00002974
Smiles:
OCCCC#C
Complexity:
57.6
Covalently-bondedUnitCount:
1
HeavyAtomCount:
6
HydrogenBondAcceptorCount:
1
HydrogenBondDonorCount:
1
RotatableBondCount:
2
UndefinedAtomStereocenterCount:
1
Xlogp3:
0.5