2-oxo-3-(1-phenylcyclohexyl)propanoic acid

C15H18O3 — CID 18551192

IUPAC2-oxo-3-(1-phenylcyclohexyl)propanoic acid
SMILESO=C(O)C(=O)CC1(c2ccccc2)CCCCC1
InChIInChI=1S/C15H18O3/c16-13(14(17)18)11-15(9-5-2-6-10-15)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,17,18)
InChIKeyXAHRAWVICALETE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.93
Rot. Bonds4

About 2-oxo-3-(1-phenylcyclohexyl)propanoic acid

2-oxo-3-(1-phenylcyclohexyl)propanoic acid (PubChem CID 18551192) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-oxo-3-(1-phenylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(1-phenylcyclohexyl)propanoic acid
PubChem CID18551192
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-oxo-3-(1-phenylcyclohexyl)propanoic acid
SMILESO=C(O)C(=O)CC1(c2ccccc2)CCCCC1
InChIInChI=1S/C15H18O3/c16-13(14(17)18)11-15(9-5-2-6-10-15)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,17,18)
InChIKeyXAHRAWVICALETE-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-2-(1-phenylcyclohexyl)acetamide
CID 18449743
2-[[2-(1-phenylcyclohexyl)acetyl]amino]benzamide
CID 18449632
3-(1-phenylcyclobutyl)propanoic acid
CID 91807231
[1-(iodomethyl)cyclopentyl]benzene
CID 19966123
2-[1-(4-aminophenyl)cyclopentyl]acetic acid
CID 21077926
N-[(1-phenylcyclopentyl)methyl]cyclohexanecarboxamide
CID 18128273
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
4-[(1-phenylcyclohexyl)methylsulfamoyl]benzamide
CID 46457755
(2R)-2-amino-N-[(1-phenylcycloheptyl)methyl]propanamide;hydrochloride
CID 119316389
trans-(1R,2R)-1,2-diphenylcyclohexane-1,2-diol
CID 15915235
1-[(1-phenylcyclohexyl)methyl]-3-(2-propan-2-ylphenyl)urea
CID 14977491
2-[1-[4-(cyanomethyl)phenyl]cyclohexyl]acetic acid
CID 154100557

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(1-phenylcyclohexyl)propanoic acid?
The IUPAC name of 2-oxo-3-(1-phenylcyclohexyl)propanoic acid (CID 18551192) is 2-oxo-3-(1-phenylcyclohexyl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(1-phenylcyclohexyl)propanoic acid?
The canonical SMILES for 2-oxo-3-(1-phenylcyclohexyl)propanoic acid is O=C(O)C(=O)CC1(c2ccccc2)CCCCC1.
What is the InChIKey of 2-oxo-3-(1-phenylcyclohexyl)propanoic acid?
The InChIKey is XAHRAWVICALETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-13(14(17)18)11-15(9-5-2-6-10-15)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,17,18).
What are the key properties of 2-oxo-3-(1-phenylcyclohexyl)propanoic acid?
2-oxo-3-(1-phenylcyclohexyl)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(1-phenylcyclohexyl)propanoic acid is sourced from PubChem (CID 18551192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).