1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid

C16H28O2 — CID 114193199

IUPAC1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(CCC2CCCCC2)(C(=O)O)C1
InChIInChI=1S/C16H28O2/c1-13-6-5-10-16(12-13,15(17)18)11-9-14-7-3-2-4-8-14/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyZPUWJKXOUXBEJM-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds4

About 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid

1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 114193199) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid
PubChem CID114193199
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(CCC2CCCCC2)(C(=O)O)C1
InChIInChI=1S/C16H28O2/c1-13-6-5-10-16(12-13,15(17)18)11-9-14-7-3-2-4-8-14/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyZPUWJKXOUXBEJM-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid
CID 114193201
1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid
CID 65393866
1-[(1-hydroxycyclohexyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 79426055
3-methyl-1-[3-(oxolan-2-yl)propyl]cyclohexane-1-carboxylic acid
CID 65395527
1-[2-(3-methoxypropoxy)ethyl]-3-methylcyclohexane-1-carboxylic acid
CID 103184870
3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79425636
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854
(Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one
CID 166917675
3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 79620250
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
1-[(cyclopentylmethylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246539

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid (CID 114193199) is 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(CCC2CCCCC2)(C(=O)O)C1.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZPUWJKXOUXBEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-13-6-5-10-16(12-13,15(17)18)11-9-14-7-3-2-4-8-14/h13-14H,2-12H2,1H3,(H,17,18).
What are the key properties of 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid?
1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114193199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).