ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate

C21H32O3 — CID 174492804

IUPACethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate
SMILESCCOC(=O)C(O)(C1CCCCC1)C(C)C(C)(C)c1ccccc1
InChIInChI=1S/C21H32O3/c1-5-24-19(22)21(23,18-14-10-7-11-15-18)16(2)20(3,4)17-12-8-6-9-13-17/h6,8-9,12-13,16,18,23H,5,7,10-11,14-15H2,1-4H3
InChIKeyYFSBPXWPPIWQRW-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.47
Rot. Bonds6

About ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate

ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate (PubChem CID 174492804) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate
PubChem CID174492804
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Nameethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate
SMILESCCOC(=O)C(O)(C1CCCCC1)C(C)C(C)(C)c1ccccc1
InChIInChI=1S/C21H32O3/c1-5-24-19(22)21(23,18-14-10-7-11-15-18)16(2)20(3,4)17-12-8-6-9-13-17/h6,8-9,12-13,16,18,23H,5,7,10-11,14-15H2,1-4H3
InChIKeyYFSBPXWPPIWQRW-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
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CID 54893875
ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
(2-cyclohexyl-2-ethoxy-2-phenylacetyl) (2R)-2-amino-3-methylbutanoate
CID 170322469
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
ethyl 2-(2-benzoylhydrazinyl)-2-cyclohexylpropanoate
CID 142705382
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate
CID 95560277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate?
The IUPAC name of ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate (CID 174492804) is ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate.
What is the SMILES notation for ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate?
The canonical SMILES for ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate is CCOC(=O)C(O)(C1CCCCC1)C(C)C(C)(C)c1ccccc1.
What is the InChIKey of ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate?
The InChIKey is YFSBPXWPPIWQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-24-19(22)21(23,18-14-10-7-11-15-18)16(2)20(3,4)17-12-8-6-9-13-17/h6,8-9,12-13,16,18,23H,5,7,10-11,14-15H2,1-4H3.
What are the key properties of ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate?
ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate has a molecular weight of 332.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate is sourced from PubChem (CID 174492804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).