ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate

C14H14O3 — CID 10933281

IUPACethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
SMILESCCOC(=O)C(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C14H14O3/c1-2-17-14(16)13(15)11-7-6-10-12-8-4-3-5-9-12/h3-11H,2H2,1H3/b10-6+,11-7+
InChIKeyAUJRZEZHLMYJNS-JMQWPVDRSA-N
MW230.26 g/mol
LogP2.39
Rot. Bonds5

About ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate

ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate (PubChem CID 10933281) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
PubChem CID10933281
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Nameethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
SMILESCCOC(=O)C(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C14H14O3/c1-2-17-14(16)13(15)11-7-6-10-12-8-4-3-5-9-12/h3-11H,2H2,1H3/b10-6+,11-7+
InChIKeyAUJRZEZHLMYJNS-JMQWPVDRSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
diethyl (2S)-2-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxybutanedioate
CID 168973637
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl (NE)-N-[(2Z,4Z)-5-phenylpenta-2,4-dienylidene]carbamate
CID 177450107
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325

Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate?
The IUPAC name of ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate (CID 10933281) is ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate.
What is the SMILES notation for ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate?
The canonical SMILES for ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate is CCOC(=O)C(=O)/C=C/C=C/c1ccccc1.
What is the InChIKey of ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate?
The InChIKey is AUJRZEZHLMYJNS-JMQWPVDRSA-N. The full InChI is InChI=1S/C14H14O3/c1-2-17-14(16)13(15)11-7-6-10-12-8-4-3-5-9-12/h3-11H,2H2,1H3/b10-6+,11-7+.
What are the key properties of ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate?
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate has a molecular weight of 230.26 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate is sourced from PubChem (CID 10933281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).