cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid

C15H18O3 — CID 24722414

IUPACcis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCc1ccccc1C(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C15H18O3/c1-10-6-2-3-7-11(10)14(16)12-8-4-5-9-13(12)15(17)18/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyFZGOZGATZZWODF-QWHCGFSZSA-N
MW246.31 g/mol
LogP3.07
Rot. Bonds3

About cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 24722414) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid
PubChem CID24722414
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namecis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCc1ccccc1C(=O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C15H18O3/c1-10-6-2-3-7-11(10)14(16)12-8-4-5-9-13(12)15(17)18/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyFZGOZGATZZWODF-QWHCGFSZSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-(2-methylbenzoyl)cyclopentane-1-carboxylic acid
CID 24722312
cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid
CID 90476274
(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738364
cyclooctyl-(2-methylphenyl)methanone
CID 80602643
2-(2-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 53411585
(2-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone
CID 116592208
2-(2-hydroxy-5-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 4125993
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
(3-methylcyclohexyl)-(2-methylphenyl)methanone
CID 54592977
(2,2-dimethylcyclohexyl)-(2-methylphenyl)methanone
CID 107186637
(2,3-dimethylphenyl)-(2-methylcyclopentyl)methanone
CID 107186866
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid (CID 24722414) is cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid is Cc1ccccc1C(=O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is FZGOZGATZZWODF-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-6-2-3-7-11(10)14(16)12-8-4-5-9-13(12)15(17)18/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24722414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).