(4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate

C22H30O3 — CID 123698725

IUPAC(4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate
SMILESO=C(CCCC1CCCCC1=O)OCc1ccc(C2CCCC2)cc1
InChIInChI=1S/C22H30O3/c23-21-10-4-3-8-20(21)9-5-11-22(24)25-16-17-12-14-19(15-13-17)18-6-1-2-7-18/h12-15,18,20H,1-11,16H2
InChIKeyKUCBTAJFUHHDTF-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.32
Rot. Bonds7

About (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate

(4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate (PubChem CID 123698725) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate.

Molecular Properties

Compound Name(4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate
PubChem CID123698725
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate
SMILESO=C(CCCC1CCCCC1=O)OCc1ccc(C2CCCC2)cc1
InChIInChI=1S/C22H30O3/c23-21-10-4-3-8-20(21)9-5-11-22(24)25-16-17-12-14-19(15-13-17)18-6-1-2-7-18/h12-15,18,20H,1-11,16H2
InChIKeyKUCBTAJFUHHDTF-UHFFFAOYSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-oxocyclohexyl)butanoic acid
CID 10559385
(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
CID 123808120
tert-butyl 5-(2-oxocyclododecyl)pentanoate
CID 15182772
3-(2-oxocyclohexyl)propyl acetate
CID 12573722
(4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
CID 123547945
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
2-[(1S)-2-oxocyclohexyl]ethyl acetate
CID 20637814
2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate?
The IUPAC name of (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate (CID 123698725) is (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate.
What is the SMILES notation for (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate?
The canonical SMILES for (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate is O=C(CCCC1CCCCC1=O)OCc1ccc(C2CCCC2)cc1.
What is the InChIKey of (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate?
The InChIKey is KUCBTAJFUHHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c23-21-10-4-3-8-20(21)9-5-11-22(24)25-16-17-12-14-19(15-13-17)18-6-1-2-7-18/h12-15,18,20H,1-11,16H2.
What are the key properties of (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate?
(4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate has a molecular weight of 342.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentylphenyl)methyl 4-(2-oxocyclohexyl)butanoate is sourced from PubChem (CID 123698725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).