(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one

C14H18O3 — CID 103970851

IUPAC(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one
SMILESCOc1ccc(C/C(C)=C/C(C)=O)cc1OC
InChIInChI=1S/C14H18O3/c1-10(7-11(2)15)8-12-5-6-13(16-3)14(9-12)17-4/h5-7,9H,8H2,1-4H3/b10-7+
InChIKeyMLVGIGFUOMBQBW-JXMROGBWSA-N
MW234.29 g/mol
LogP2.78
Rot. Bonds5

About (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one

(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one (PubChem CID 103970851) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one
PubChem CID103970851
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one
SMILESCOc1ccc(C/C(C)=C/C(C)=O)cc1OC
InChIInChI=1S/C14H18O3/c1-10(7-11(2)15)8-12-5-6-13(16-3)14(9-12)17-4/h5-7,9H,8H2,1-4H3/b10-7+
InChIKeyMLVGIGFUOMBQBW-JXMROGBWSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.78
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

[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-1-enyl] acetate
CID 10422217
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
2-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-enyl)acetamide
CID 720349
1-diazo-3-(3,4-dimethoxyphenyl)propan-2-one
CID 137099066
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]prop-2-enamide
CID 102464836
(2,5-dihydroxypyrrol-1-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 54544586

Frequently Asked Questions

What is the IUPAC name of (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one?
The IUPAC name of (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one (CID 103970851) is (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one.
What is the SMILES notation for (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one?
The canonical SMILES for (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one is COc1ccc(C/C(C)=C/C(C)=O)cc1OC.
What is the InChIKey of (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one?
The InChIKey is MLVGIGFUOMBQBW-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(7-11(2)15)8-12-5-6-13(16-3)14(9-12)17-4/h5-7,9H,8H2,1-4H3/b10-7+.
What are the key properties of (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one?
(E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3,4-dimethoxyphenyl)-4-methylpent-3-en-2-one is sourced from PubChem (CID 103970851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).