2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid

C16H18O4 — CID 68735067

IUPAC2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)C(=O)c1ccc(C2CCCCC2C(=O)O)cc1
InChIInChI=1S/C16H18O4/c1-10(17)15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)16(19)20/h6-9,13-14H,2-5H2,1H3,(H,19,20)
InChIKeyCWJNXBZQRIRWRD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid

2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 68735067) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID68735067
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)C(=O)c1ccc(C2CCCCC2C(=O)O)cc1
InChIInChI=1S/C16H18O4/c1-10(17)15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)16(19)20/h6-9,13-14H,2-5H2,1H3,(H,19,20)
InChIKeyCWJNXBZQRIRWRD-UHFFFAOYSA-N
XLogP2.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111315
2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 81008761
2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
CID 82246550
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111319
2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 81021525
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
CID 81008996
(4-ethylphenyl)-(2-phenylcyclohexyl)methanone
CID 144802014
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid (CID 68735067) is 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid is CC(=O)C(=O)c1ccc(C2CCCCC2C(=O)O)cc1.
What is the InChIKey of 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is CWJNXBZQRIRWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-10(17)15(18)12-8-6-11(7-9-12)13-4-2-3-5-14(13)16(19)20/h6-9,13-14H,2-5H2,1H3,(H,19,20).
What are the key properties of 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid?
2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68735067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).