cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid

C16H20O3 — CID 53471360

IUPACcis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)[C@@H]2CCC[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C16H20O3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h6-8,12,14H,3-5,9H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
InChIKeyKNISYZCYLQJZLB-OCCSQVGLSA-N
MW260.33 g/mol
LogP3.38
Rot. Bonds3

About cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 53471360) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
PubChem CID53471360
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namecis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)[C@@H]2CCC[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C16H20O3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h6-8,12,14H,3-5,9H2,1-2H3,(H,18,19)/t12-,14+/m1/s1
InChIKeyKNISYZCYLQJZLB-OCCSQVGLSA-N
XLogP3.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminocyclohexyl)-(3,4-dimethylphenyl)methanone
CID 116568873
3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 53436276
cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 24722452
(4-bromo-3-methylphenyl)-cyclobutylmethanone
CID 115811405
4-(4-fluoro-3-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 116918664
cyclobutyl-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 175669825
N-cyclobutyl-3,4-dimethylbenzamide;ethane
CID 142916267
(3-bromo-4-methylphenyl)-cyclopentylmethanone
CID 82122935
3-(4-fluorobenzoyl)cyclopentane-1-carboxylic acid
CID 53436277
cycloheptyl-(4-fluoro-3-methylphenyl)methanone
CID 65399772
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid (CID 53471360) is cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)[C@@H]2CCC[C@H](C(=O)O)C2)cc1C.
What is the InChIKey of cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is KNISYZCYLQJZLB-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H20O3/c1-10-6-7-13(8-11(10)2)15(17)12-4-3-5-14(9-12)16(18)19/h6-8,12,14H,3-5,9H2,1-2H3,(H,18,19)/t12-,14+/m1/s1.
What are the key properties of cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(3,4-dimethylbenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53471360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).