3-(3-cyclohexylphenyl)-2-methylpropanoic acid

C16H22O2 — CID 115006126

IUPAC3-(3-cyclohexylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C16H22O2/c1-12(16(17)18)10-13-6-5-9-15(11-13)14-7-3-2-4-8-14/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3,(H,17,18)
InChIKeyJWZZSLAKAUVGHF-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.00
Rot. Bonds4

About 3-(3-cyclohexylphenyl)-2-methylpropanoic acid

3-(3-cyclohexylphenyl)-2-methylpropanoic acid (PubChem CID 115006126) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(3-cyclohexylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyclohexylphenyl)-2-methylpropanoic acid
PubChem CID115006126
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-(3-cyclohexylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C16H22O2/c1-12(16(17)18)10-13-6-5-9-15(11-13)14-7-3-2-4-8-14/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3,(H,17,18)
InChIKeyJWZZSLAKAUVGHF-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
CID 117408077
(2S)-2-amino-3-(3-cyclopentylphenyl)propanoic acid;hydrochloride
CID 20637685
1-cyclobutyl-3-(2-methylpropyl)benzene
CID 169137072
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
4-(3-cyclopentylphenyl)butanoic acid
CID 117336755
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
(3-cycloheptylphenyl)methanol
CID 84672634
3-(3-cyclopentylphenyl)propanoic acid
CID 83836630
methyl 2-(3-cyclohexylphenyl)acetate
CID 54492960
(1S)-1-cycloheptyl-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 81391460
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
(3-cyclohexylphenyl)methanethiol
CID 22000684

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-cyclohexylphenyl)-2-methylpropanoic acid (CID 115006126) is 3-(3-cyclohexylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-cyclohexylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-cyclohexylphenyl)-2-methylpropanoic acid is CC(Cc1cccc(C2CCCCC2)c1)C(=O)O.
What is the InChIKey of 3-(3-cyclohexylphenyl)-2-methylpropanoic acid?
The InChIKey is JWZZSLAKAUVGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(16(17)18)10-13-6-5-9-15(11-13)14-7-3-2-4-8-14/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3,(H,17,18).
What are the key properties of 3-(3-cyclohexylphenyl)-2-methylpropanoic acid?
3-(3-cyclohexylphenyl)-2-methylpropanoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 115006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).