2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid

C20H29ClO3 — CID 158267322

IUPAC2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid
SMILESCCC1CCC(O)(C(C(=O)O)(c2cccc(Cl)c2)C(C)(C)C)CC1
InChIInChI=1S/C20H29ClO3/c1-5-14-9-11-19(24,12-10-14)20(17(22)23,18(2,3)4)15-7-6-8-16(21)13-15/h6-8,13-14,24H,5,9-12H2,1-4H3,(H,22,23)
InChIKeyJHJRQCNCSQULSC-UHFFFAOYSA-N
MW352.90 g/mol
LogP5.04
Rot. Bonds4

About 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid

2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid (PubChem CID 158267322) has the molecular formula C20H29ClO3 and a molecular weight of 352.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid
PubChem CID158267322
Molecular FormulaC20H29ClO3
Molecular Weight352.90 g/mol
Exact Mass352.18
IUPAC Name2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid
SMILESCCC1CCC(O)(C(C(=O)O)(c2cccc(Cl)c2)C(C)(C)C)CC1
InChIInChI=1S/C20H29ClO3/c1-5-14-9-11-19(24,12-10-14)20(17(22)23,18(2,3)4)15-7-6-8-16(21)13-15/h6-8,13-14,24H,5,9-12H2,1-4H3,(H,22,23)
InChIKeyJHJRQCNCSQULSC-UHFFFAOYSA-N
XLogP5.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.90
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79130919
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
2-(3-chlorophenyl)-2-[cyclopropyl(formyl)amino]butanoic acid
CID 63689481
3-chloro-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]benzamide
CID 65124121
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
3-(3-chlorophenyl)-3-hydroxy-2,2-dimethylpentanoic acid
CID 62396288
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
2-amino-2-(3-chlorophenyl)butanoic acid
CID 24690469
1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093
(3-chlorophenyl)-(4-ethylcyclohexyl)methanone
CID 64776014
1-(3-chlorophenyl)-3-ethylcyclobutane-1-carboxylic acid
CID 65000366
2-chloro-2-(3-chlorophenyl)-2-(propanoylamino)acetic acid
CID 21387795

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid (CID 158267322) is 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid is CCC1CCC(O)(C(C(=O)O)(c2cccc(Cl)c2)C(C)(C)C)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid?
The InChIKey is JHJRQCNCSQULSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO3/c1-5-14-9-11-19(24,12-10-14)20(17(22)23,18(2,3)4)15-7-6-8-16(21)13-15/h6-8,13-14,24H,5,9-12H2,1-4H3,(H,22,23).
What are the key properties of 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid?
2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid has a molecular weight of 352.90 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 158267322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).