ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate

C15H18O3 — CID 11459248

IUPACethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-18-14(17)10-7-11-15(2,12-16)13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+
InChIKeyQOZIGOOJKNWOJC-JXMROGBWSA-N
MW246.31 g/mol
LogP2.65
Rot. Bonds6

About ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate

ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate (PubChem CID 11459248) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
PubChem CID11459248
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-18-14(17)10-7-11-15(2,12-16)13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+
InChIKeyQOZIGOOJKNWOJC-JXMROGBWSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-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 (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
CID 134979599
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl 4-triphenylsilylbut-2-enoate
CID 71362828
ethyl (E)-4-ethyl-4-phenylhex-2-enoate
CID 67597719
ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
CID 72737572
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-5-anilino-5-cyano-5-(4-methylphenyl)pent-2-enoate
CID 102289064
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate
CID 134945701
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate?
The IUPAC name of ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate (CID 11459248) is ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate.
What is the SMILES notation for ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate?
The canonical SMILES for ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate is CCOC(=O)/C=C/CC(C)(C=O)c1ccccc1.
What is the InChIKey of ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate?
The InChIKey is QOZIGOOJKNWOJC-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-18-14(17)10-7-11-15(2,12-16)13-8-5-4-6-9-13/h4-10,12H,3,11H2,1-2H3/b10-7+.
What are the key properties of ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate?
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate has a molecular weight of 246.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate is sourced from PubChem (CID 11459248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).