methyl 4-oxo-6-phenylhexa-2,5-dienoate

C13H12O3 — CID 57362438

IUPACmethyl 4-oxo-6-phenylhexa-2,5-dienoate
SMILESCOC(=O)C=CC(=O)C=Cc1ccccc1
InChIInChI=1S/C13H12O3/c1-16-13(15)10-9-12(14)8-7-11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyINWVTKUTLDSFNQ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.00
Rot. Bonds4

About methyl 4-oxo-6-phenylhexa-2,5-dienoate

methyl 4-oxo-6-phenylhexa-2,5-dienoate (PubChem CID 57362438) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 4-oxo-6-phenylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl 4-oxo-6-phenylhexa-2,5-dienoate
PubChem CID57362438
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namemethyl 4-oxo-6-phenylhexa-2,5-dienoate
SMILESCOC(=O)C=CC(=O)C=Cc1ccccc1
InChIInChI=1S/C13H12O3/c1-16-13(15)10-9-12(14)8-7-11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyINWVTKUTLDSFNQ-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-6-phenylhexa-2,5-dienoate?
The IUPAC name of methyl 4-oxo-6-phenylhexa-2,5-dienoate (CID 57362438) is methyl 4-oxo-6-phenylhexa-2,5-dienoate.
What is the SMILES notation for methyl 4-oxo-6-phenylhexa-2,5-dienoate?
The canonical SMILES for methyl 4-oxo-6-phenylhexa-2,5-dienoate is COC(=O)C=CC(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 4-oxo-6-phenylhexa-2,5-dienoate?
The InChIKey is INWVTKUTLDSFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-16-13(15)10-9-12(14)8-7-11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methyl 4-oxo-6-phenylhexa-2,5-dienoate?
methyl 4-oxo-6-phenylhexa-2,5-dienoate has a molecular weight of 216.24 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-6-phenylhexa-2,5-dienoate is sourced from PubChem (CID 57362438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).