3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid

C17H24O2 — CID 117405463

IUPAC3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
SMILESCC1(C)CCC(c2cccc(CCC(=O)O)c2)CC1
InChIInChI=1S/C17H24O2/c1-17(2)10-8-14(9-11-17)15-5-3-4-13(12-15)6-7-16(18)19/h3-5,12,14H,6-11H2,1-2H3,(H,18,19)
InChIKeyWVRQCTUETVFFKJ-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.39
Rot. Bonds4

About 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid

3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid (PubChem CID 117405463) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
PubChem CID117405463
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
SMILESCC1(C)CCC(c2cccc(CCC(=O)O)c2)CC1
InChIInChI=1S/C17H24O2/c1-17(2)10-8-14(9-11-17)15-5-3-4-13(12-15)6-7-16(18)19/h3-5,12,14H,6-11H2,1-2H3,(H,18,19)
InChIKeyWVRQCTUETVFFKJ-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic 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-(3-cyclopentylphenyl)propanoic acid
CID 83836630
3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid
CID 117466138
3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117379776
4-(3-cyclopentylphenyl)butanoic acid
CID 117336755
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
3-[2-(4,4-dimethylcyclohexyl)phenyl]propanoic acid
CID 117405464
2-amino-1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 117365945
methyl 3-(3-piperidin-4-ylphenyl)propanoate
CID 116988945
3-[3-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725018
4-[3-(4,4-dimethylcyclohexyl)phenyl]piperidine
CID 117431735
2-(1-methyl-4-phenylcyclohexyl)acetic acid
CID 169408960
(3-cyclopropylphenyl)methanol;ethane;molecular hydrogen
CID 156722104

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid (CID 117405463) is 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid is CC1(C)CCC(c2cccc(CCC(=O)O)c2)CC1.
What is the InChIKey of 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
The InChIKey is WVRQCTUETVFFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-17(2)10-8-14(9-11-17)15-5-3-4-13(12-15)6-7-16(18)19/h3-5,12,14H,6-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid?
3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid has a molecular weight of 260.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-dimethylcyclohexyl)phenyl]propanoic acid is sourced from PubChem (CID 117405463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).