ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate

C17H20O3 — CID 54379708

IUPACethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
SMILESCCOC(=O)C=CC1(c2ccccc2)CCC(=O)CC1
InChIInChI=1S/C17H20O3/c1-2-20-16(19)10-13-17(11-8-15(18)9-12-17)14-6-4-3-5-7-14/h3-7,10,13H,2,8-9,11-12H2,1H3
InChIKeyUZBCVJWEYJKFGQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.19
Rot. Bonds4

About ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate

ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate (PubChem CID 54379708) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
PubChem CID54379708
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nameethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
SMILESCCOC(=O)C=CC1(c2ccccc2)CCC(=O)CC1
InChIInChI=1S/C17H20O3/c1-2-20-16(19)10-13-17(11-8-15(18)9-12-17)14-6-4-3-5-7-14/h3-7,10,13H,2,8-9,11-12H2,1H3
InChIKeyUZBCVJWEYJKFGQ-UHFFFAOYSA-N
XLogP3.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
CID 11208149
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471
ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
CID 139542161
methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate
CID 20608997
ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate
CID 54598149
ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate
CID 154720830
4-ethyl-4-phenylcyclohexan-1-one
CID 71029419
ethyl (E)-4-cyclohexylidene-4-phenylbut-2-enoate
CID 102511638
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate (CID 54379708) is ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate is CCOC(=O)C=CC1(c2ccccc2)CCC(=O)CC1.
What is the InChIKey of ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate?
The InChIKey is UZBCVJWEYJKFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-20-16(19)10-13-17(11-8-15(18)9-12-17)14-6-4-3-5-7-14/h3-7,10,13H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate?
ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate has a molecular weight of 272.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate is sourced from PubChem (CID 54379708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).