methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate

C13H12O4 — CID 141334918

IUPACmethyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate
SMILESCOC(=O)C=CC(=C=O)c1ccc(OC)cc1
InChIInChI=1S/C13H12O4/c1-16-12-6-3-10(4-7-12)11(9-14)5-8-13(15)17-2/h3-8H,1-2H3
InChIKeyRDIQKGLPQKIZQD-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.64
Rot. Bonds4

About methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate

methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate (PubChem CID 141334918) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate
PubChem CID141334918
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Namemethyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate
SMILESCOC(=O)C=CC(=C=O)c1ccc(OC)cc1
InChIInChI=1S/C13H12O4/c1-16-12-6-3-10(4-7-12)11(9-14)5-8-13(15)17-2/h3-8H,1-2H3
InChIKeyRDIQKGLPQKIZQD-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl 5-(4-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 54355919
methyl (E,5R)-5-hydroxy-6-(4-methoxyphenoxy)hex-2-enoate
CID 134916379
3-imino-2-(4-methoxyphenyl)prop-2-enal
CID 135778343
methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
CID 131873738
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
CID 158937132
CID 158937132
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
formic acid;methyl 4-methoxybenzoate
CID 159779883
methyl (Z)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)prop-2-enoate
CID 12660151
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate (CID 141334918) is methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate is COC(=O)C=CC(=C=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate?
The InChIKey is RDIQKGLPQKIZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-16-12-6-3-10(4-7-12)11(9-14)5-8-13(15)17-2/h3-8H,1-2H3.
What are the key properties of methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate?
methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate has a molecular weight of 232.23 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-5-oxopenta-2,4-dienoate is sourced from PubChem (CID 141334918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).