2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid

C17H24O3 — CID 105403267

IUPAC2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CCCCC1c1ccccc1
InChIInChI=1S/C17H24O3/c1-12(2)15(16(18)19)17(20)11-7-6-10-14(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,20H,6-7,10-11H2,1-2H3,(H,18,19)
InChIKeyJSMCDSVZVNFWOJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.43
Rot. Bonds4

About 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid

2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid (PubChem CID 105403267) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid
PubChem CID105403267
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C1(O)CCCCC1c1ccccc1
InChIInChI=1S/C17H24O3/c1-12(2)15(16(18)19)17(20)11-7-6-10-14(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,20H,6-7,10-11H2,1-2H3,(H,18,19)
InChIKeyJSMCDSVZVNFWOJ-UHFFFAOYSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-1-[(2R)-but-3-en-2-yl]-2-phenylcyclohexan-1-ol
CID 102289513
2-(1-hydroxy-2-methylcyclohexyl)-3-methylbutanoic acid
CID 62397827
1-(2-methylbutyl)-2-phenylcyclohexan-1-ol
CID 65147898
1-(1-aminopentan-2-yl)-2-phenylcyclohexan-1-ol
CID 79415426
2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
CID 40501081
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
CID 34176616
1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
CID 103574511
1-methyl-2-phenylcyclopentan-1-ol
CID 102035822
1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid
CID 105401973
[(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate
CID 101343776
1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile
CID 103376277
2-[1-(1-carboxyethyl)-2-phenylcyclopropyl]propanoic acid
CID 70602858

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid (CID 105403267) is 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C1(O)CCCCC1c1ccccc1.
What is the InChIKey of 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid?
The InChIKey is JSMCDSVZVNFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12(2)15(16(18)19)17(20)11-7-6-10-14(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,20H,6-7,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid?
2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid is sourced from PubChem (CID 105403267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).