2-benzoyl-1-methylcyclohexane-1-carboxylic acid

C15H18O3 — CID 13054541

IUPAC2-benzoyl-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-15(14(17)18)10-6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,17,18)
InChIKeyNFQLLXJFFPBLLE-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.15
Rot. Bonds3

About 2-benzoyl-1-methylcyclohexane-1-carboxylic acid

2-benzoyl-1-methylcyclohexane-1-carboxylic acid (PubChem CID 13054541) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-benzoyl-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-benzoyl-1-methylcyclohexane-1-carboxylic acid
PubChem CID13054541
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-benzoyl-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1C(=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-15(14(17)18)10-6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,17,18)
InChIKeyNFQLLXJFFPBLLE-UHFFFAOYSA-N
XLogP3.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-benzoyl-1-methylcyclohexane-1-carboxylic acid (CID 13054541) is 2-benzoyl-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-benzoyl-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-benzoyl-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is NFQLLXJFFPBLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(14(17)18)10-6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3,(H,17,18).
What are the key properties of 2-benzoyl-1-methylcyclohexane-1-carboxylic acid?
2-benzoyl-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 13054541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).