ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate

C18H20O3 — CID 57341381

IUPACethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CCC1(C(=O)OCC)C(=O)C=CCC1c1ccccc1
InChIInChI=1S/C18H20O3/c1-3-13-18(17(20)21-4-2)15(11-8-12-16(18)19)14-9-6-5-7-10-14/h3,5-10,12,15H,1,4,11,13H2,2H3
InChIKeyOBLOMTBHQGDWJD-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate

ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate (PubChem CID 57341381) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate
PubChem CID57341381
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Nameethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CCC1(C(=O)OCC)C(=O)C=CCC1c1ccccc1
InChIInChI=1S/C18H20O3/c1-3-13-18(17(20)21-4-2)15(11-8-12-16(18)19)14-9-6-5-7-10-14/h3,5-10,12,15H,1,4,11,13H2,2H3
InChIKeyOBLOMTBHQGDWJD-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
CID 102589141
ethyl 3-ethenyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 177477129
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
ethyl 1-ethenyl-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387940
diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
tetraethyl 3,6,9,12-tetraphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212303
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate (CID 57341381) is ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate is C=CCC1(C(=O)OCC)C(=O)C=CCC1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The InChIKey is OBLOMTBHQGDWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-13-18(17(20)21-4-2)15(11-8-12-16(18)19)14-9-6-5-7-10-14/h3,5-10,12,15H,1,4,11,13H2,2H3.
What are the key properties of ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-phenyl-1-prop-2-enylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 57341381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).