ethyl 3-oxo-4-phenylhept-6-enoate

C15H18O3 — CID 11746930

IUPACethyl 3-oxo-4-phenylhept-6-enoate
SMILESC=CCC(C(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-8-13(12-9-6-5-7-10-12)14(16)11-15(17)18-4-2/h3,5-7,9-10,13H,1,4,8,11H2,2H3
InChIKeyORMOMYLYFASTQU-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.87
Rot. Bonds7

About ethyl 3-oxo-4-phenylhept-6-enoate

ethyl 3-oxo-4-phenylhept-6-enoate (PubChem CID 11746930) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 3-oxo-4-phenylhept-6-enoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-phenylhept-6-enoate
PubChem CID11746930
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 3-oxo-4-phenylhept-6-enoate
SMILESC=CCC(C(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-8-13(12-9-6-5-7-10-12)14(16)11-15(17)18-4-2/h3,5-7,9-10,13H,1,4,8,11H2,2H3
InChIKeyORMOMYLYFASTQU-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.87
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'}

Analyze ethyl 3-oxo-4-phenylhept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-phenylhex-5-enoate
CID 11481375
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
diethyl 2-(2-phenylhex-5-en-3-yl)propanedioate
CID 15921970
ethyl 2-[4-(aminomethyl)phenyl]pent-4-enoate
CID 151143887
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
ethyl 4-(butanoylamino)-3-oxo-4-phenylbutanoate
CID 102588141
ethenyl 2-phenylbutanoate
CID 10932238
3-phenylhexa-1,5-dien-2-ol
CID 173444348
ethyl 5-[(2-phenylpent-4-enoylamino)methyl]-1H-imidazole-4-carboxylate
CID 136570972
ethyl 2-[[methyl-[(1S)-1-phenylbut-3-enyl]amino]methyl]prop-2-enoate
CID 11550821
diethyl 2-chloro-4-(2-phenylpent-4-enyl)pentanedioate
CID 44820576

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-phenylhept-6-enoate?
The IUPAC name of ethyl 3-oxo-4-phenylhept-6-enoate (CID 11746930) is ethyl 3-oxo-4-phenylhept-6-enoate.
What is the SMILES notation for ethyl 3-oxo-4-phenylhept-6-enoate?
The canonical SMILES for ethyl 3-oxo-4-phenylhept-6-enoate is C=CCC(C(=O)CC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-oxo-4-phenylhept-6-enoate?
The InChIKey is ORMOMYLYFASTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-8-13(12-9-6-5-7-10-12)14(16)11-15(17)18-4-2/h3,5-7,9-10,13H,1,4,8,11H2,2H3.
What are the key properties of ethyl 3-oxo-4-phenylhept-6-enoate?
ethyl 3-oxo-4-phenylhept-6-enoate has a molecular weight of 246.31 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-phenylhept-6-enoate is sourced from PubChem (CID 11746930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).