3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid

C17H23ClO2 — CID 117475530

IUPAC3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C17H23ClO2/c1-17(2,11-16(19)20)13-8-9-14(15(18)10-13)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,19,20)
InChIKeyWGOXFRLWGWQRID-UHFFFAOYSA-N
MW294.82 g/mol
LogP5.14
Rot. Bonds4

About 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid

3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid (PubChem CID 117475530) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
PubChem CID117475530
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C17H23ClO2/c1-17(2,11-16(19)20)13-8-9-14(15(18)10-13)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,19,20)
InChIKeyWGOXFRLWGWQRID-UHFFFAOYSA-N
XLogP5.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.82
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117481244
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369
2-acetylsulfanyl-2-(3-chloro-4-cyclohexylphenyl)acetic acid
CID 54488242
[3-acetyloxy-2-(3-chloro-4-cyclohexylphenyl)propyl] acetate
CID 70611262
2-chloro-1-cyclohexyl-4-prop-1-en-2-ylbenzene
CID 154158818
3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
CID 117402376
4-bromo-2-chloro-1-cyclohexylbenzene
CID 158332061

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid (CID 117475530) is 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid?
The InChIKey is WGOXFRLWGWQRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-17(2,11-16(19)20)13-8-9-14(15(18)10-13)12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid?
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid has a molecular weight of 294.82 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117475530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).