4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid

C16H22O2 — CID 65393242

IUPAC4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(CC2(C(=O)O)CCC(C)CC2)c1
InChIInChI=1S/C16H22O2/c1-12-6-8-16(9-7-12,15(17)18)11-14-5-3-4-13(2)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyBJDDJETVEFCYQC-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.82
Rot. Bonds3

About 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 65393242) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID65393242
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(CC2(C(=O)O)CCC(C)CC2)c1
InChIInChI=1S/C16H22O2/c1-12-6-8-16(9-7-12,15(17)18)11-14-5-3-4-13(2)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyBJDDJETVEFCYQC-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63141083
2-[(3-methylphenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65407765
4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 79425432
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327
ethane;ethene;N,N,4-trimethyl-1-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 142809981
4-methyl-1-[(3-methylphenyl)methyl]cycloheptan-1-ol
CID 65084703
1-[2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-4-methylcyclohexane-1-carboxylic acid
CID 158295505
1-(aminomethyl)-4-methyl-N-[2-(3-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 115442067
methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
1-[(6-methylnaphthalen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928817

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid (CID 65393242) is 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid is Cc1cccc(CC2(C(=O)O)CCC(C)CC2)c1.
What is the InChIKey of 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BJDDJETVEFCYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12-6-8-16(9-7-12,15(17)18)11-14-5-3-4-13(2)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 246.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65393242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).