2-(cyclohexanecarbonyl)butanoic acid

C11H18O3 — CID 54295609

IUPAC2-(cyclohexanecarbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)C1CCCCC1
InChIInChI=1S/C11H18O3/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeySAOUKUZPVJIBDN-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.25
Rot. Bonds4

About 2-(cyclohexanecarbonyl)butanoic acid

2-(cyclohexanecarbonyl)butanoic acid (PubChem CID 54295609) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyl)butanoic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonyl)butanoic acid
PubChem CID54295609
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(cyclohexanecarbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)C1CCCCC1
InChIInChI=1S/C11H18O3/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeySAOUKUZPVJIBDN-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-3-cyclohexyl-3-oxopropanoic acid
CID 141155147
1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione
CID 165474183
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
1-cyclopentyl-2-ethyl-3-methylbutan-1-one
CID 134474647
2-amino-1-cyclohexyl-3-methylpentan-1-one
CID 59078548
ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
4-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 15053856
1-cyclopropyl-2-ethyl-4,4-dimethylpentane-1,3-dione
CID 165474705
2-cycloheptylbutanoic acid
CID 79007061

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyl)butanoic acid?
The IUPAC name of 2-(cyclohexanecarbonyl)butanoic acid (CID 54295609) is 2-(cyclohexanecarbonyl)butanoic acid.
What is the SMILES notation for 2-(cyclohexanecarbonyl)butanoic acid?
The canonical SMILES for 2-(cyclohexanecarbonyl)butanoic acid is CCC(C(=O)O)C(=O)C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonyl)butanoic acid?
The InChIKey is SAOUKUZPVJIBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(cyclohexanecarbonyl)butanoic acid?
2-(cyclohexanecarbonyl)butanoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyl)butanoic acid is sourced from PubChem (CID 54295609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).