phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate

C16H22O3 — CID 72790163

IUPACphenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
SMILESCC(C(=O)Oc1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C16H22O3/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13,15,17H,2,4-5,8-9H2,1H3
InChIKeyBXTHAITVZGBCJE-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.17
Rot. Bonds4

About phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate

phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate (PubChem CID 72790163) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namephenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
PubChem CID72790163
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namephenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
SMILESCC(C(=O)Oc1ccccc1)C(O)C1CCCCC1
InChIInChI=1S/C16H22O3/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13,15,17H,2,4-5,8-9H2,1H3
InChIKeyBXTHAITVZGBCJE-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl 2-cyclopentylpropanedioate
CID 102478722
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
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phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate
CID 101440660
phenyl 2-cyclohexyl-2-(diaminomethylideneamino)acetate
CID 174535676
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one
CID 11459971
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl (3S)-3-cyclohexylpentanoate
CID 157293682
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl N-cyclooctylcarbamate
CID 60636968
phenyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 61124032

Frequently Asked Questions

What is the IUPAC name of phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate?
The IUPAC name of phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate (CID 72790163) is phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate?
The canonical SMILES for phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate is CC(C(=O)Oc1ccccc1)C(O)C1CCCCC1.
What is the InChIKey of phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate?
The InChIKey is BXTHAITVZGBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13,15,17H,2,4-5,8-9H2,1H3.
What are the key properties of phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate?
phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate has a molecular weight of 262.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 72790163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).