(3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate

C20H30O2 — CID 90915141

IUPAC(3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate
SMILESCC1CCCC(OC(=O)C(C)CC(C)Cc2ccccc2)C1
InChIInChI=1S/C20H30O2/c1-15-8-7-11-19(14-15)22-20(21)17(3)12-16(2)13-18-9-5-4-6-10-18/h4-6,9-10,15-17,19H,7-8,11-14H2,1-3H3
InChIKeyFZLOQNJZUDKRIU-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.01
Rot. Bonds6

About (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate

(3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate (PubChem CID 90915141) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate
PubChem CID90915141
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate
SMILESCC1CCCC(OC(=O)C(C)CC(C)Cc2ccccc2)C1
InChIInChI=1S/C20H30O2/c1-15-8-7-11-19(14-15)22-20(21)17(3)12-16(2)13-18-9-5-4-6-10-18/h4-6,9-10,15-17,19H,7-8,11-14H2,1-3H3
InChIKeyFZLOQNJZUDKRIU-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate
CID 145335677
(2R)-2-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]-3-phenylpropanamide
CID 98764146
(2S)-2-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]-3-phenylpropanamide
CID 95624769
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
cyclobutyl 2-amino-3-phenylpropanoate;hydrochloride
CID 69387169
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
(2S)-2-amino-N-(3-methylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 119285428
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
(2R)-2-[(1S,3R)-3-methylcyclohexyl]oxy-N-[(2R)-3-oxo-4-phenylbutan-2-yl]propanamide
CID 98852285
N-methyl-2-(3-methylcyclohexyl)oxy-N-(2-phenylethyl)propanamide
CID 86960738

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate?
The IUPAC name of (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate (CID 90915141) is (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate.
What is the SMILES notation for (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate?
The canonical SMILES for (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate is CC1CCCC(OC(=O)C(C)CC(C)Cc2ccccc2)C1.
What is the InChIKey of (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate?
The InChIKey is FZLOQNJZUDKRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-15-8-7-11-19(14-15)22-20(21)17(3)12-16(2)13-18-9-5-4-6-10-18/h4-6,9-10,15-17,19H,7-8,11-14H2,1-3H3.
What are the key properties of (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate?
(3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate has a molecular weight of 302.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate is sourced from PubChem (CID 90915141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).