3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid

C17H23ClO2 — CID 79418321

IUPAC3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid
SMILESCC1CC(C)CC(C(Cc2cccc(Cl)c2)C(=O)O)C1
InChIInChI=1S/C17H23ClO2/c1-11-6-12(2)8-14(7-11)16(17(19)20)10-13-4-3-5-15(18)9-13/h3-5,9,11-12,14,16H,6-8,10H2,1-2H3,(H,19,20)
InChIKeyNGVJLZICPJPUMZ-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.66
Rot. Bonds4

About 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid

3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid (PubChem CID 79418321) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid
PubChem CID79418321
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid
SMILESCC1CC(C)CC(C(Cc2cccc(Cl)c2)C(=O)O)C1
InChIInChI=1S/C17H23ClO2/c1-11-6-12(2)8-14(7-11)16(17(19)20)10-13-4-3-5-15(18)9-13/h3-5,9,11-12,14,16H,6-8,10H2,1-2H3,(H,19,20)
InChIKeyNGVJLZICPJPUMZ-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid (CID 79418321) is 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid is CC1CC(C)CC(C(Cc2cccc(Cl)c2)C(=O)O)C1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid?
The InChIKey is NGVJLZICPJPUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-11-6-12(2)8-14(7-11)16(17(19)20)10-13-4-3-5-15(18)9-13/h3-5,9,11-12,14,16H,6-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid?
3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid has a molecular weight of 294.82 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(3,5-dimethylcyclohexyl)propanoic acid is sourced from PubChem (CID 79418321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).