(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid

C12H10O3 — CID 14270149

IUPAC(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
SMILESO=C(O)/C=C/C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H10O3/c13-11(8-9-12(14)15)7-6-10-4-2-1-3-5-10/h1-9H,(H,14,15)/b7-6+,9-8+
InChIKeyLOIBKEDMTCRKRC-BLHCBFLLSA-N
MW202.21 g/mol
LogP1.91
Rot. Bonds4

About (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid

(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid (PubChem CID 14270149) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
PubChem CID14270149
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
SMILESO=C(O)/C=C/C(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H10O3/c13-11(8-9-12(14)15)7-6-10-4-2-1-3-5-10/h1-9H,(H,14,15)/b7-6+,9-8+
InChIKeyLOIBKEDMTCRKRC-BLHCBFLLSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid?
The IUPAC name of (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid (CID 14270149) is (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid.
What is the SMILES notation for (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid?
The canonical SMILES for (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid is O=C(O)/C=C/C(=O)/C=C/c1ccccc1.
What is the InChIKey of (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid?
The InChIKey is LOIBKEDMTCRKRC-BLHCBFLLSA-N. The full InChI is InChI=1S/C12H10O3/c13-11(8-9-12(14)15)7-6-10-4-2-1-3-5-10/h1-9H,(H,14,15)/b7-6+,9-8+.
What are the key properties of (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid?
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid is sourced from PubChem (CID 14270149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).