ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate

C18H24O3 — CID 174381996

IUPACethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
SMILESCCOC(=O)CCC(=O)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H24O3/c1-2-21-18(20)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3
InChIKeyYTWDRXAKVLPNIN-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.87
Rot. Bonds6

About ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate

ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate (PubChem CID 174381996) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
PubChem CID174381996
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nameethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
SMILESCCOC(=O)CCC(=O)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H24O3/c1-2-21-18(20)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3
InChIKeyYTWDRXAKVLPNIN-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
CID 160827399
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
CID 79977029
N-(4-butanoylcyclohexyl)-N-methyl-2-(4-phenylcyclohexyl)acetamide;ethane
CID 142209251
cyclopropylbenzene;ethylhydrazine
CID 22346635
ethyl (2R)-1-(4-phenylcyclohexyl)piperidine-2-carboxylate
CID 784294
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903
ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 153349946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate (CID 174381996) is ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate is CCOC(=O)CCC(=O)C1CCC(c2ccccc2)CC1.
What is the InChIKey of ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate?
The InChIKey is YTWDRXAKVLPNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-21-18(20)13-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-7,15-16H,2,8-13H2,1H3.
What are the key properties of ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate?
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate has a molecular weight of 288.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate is sourced from PubChem (CID 174381996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).