3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one

C17H24O4 — CID 115780575

IUPAC3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C17H24O4/c1-6-19-15-10-13(14(18)9-12(4)5)11-16(20-7-2)17(15)21-8-3/h10-11H,4,6-9H2,1-3,5H3
InChIKeyJMUAZEWEXMZNMF-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.03
Rot. Bonds9

About 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one

3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one (PubChem CID 115780575) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one
PubChem CID115780575
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C17H24O4/c1-6-19-15-10-13(14(18)9-12(4)5)11-16(20-7-2)17(15)21-8-3/h10-11H,4,6-9H2,1-3,5H3
InChIKeyJMUAZEWEXMZNMF-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,4,5-triethoxyphenyl)but-2-enoic acid
CID 125470550
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
N-[2-(dimethylamino)ethyl]-3,4,5-triethoxybenzamide
CID 756601
methyl 3-(3,4,5-triethoxyphenyl)prop-2-ynoate
CID 64534568
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 26798129
3,4,5-triethoxy-N-[(E)-pentan-2-ylideneamino]benzamide
CID 19685354
N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
CID 876684
N,2-dimethyl-1-(3,4,5-triethoxyphenyl)prop-2-en-1-amine
CID 105005592
3,4,5-triethoxyphenol
CID 19754898
3,4,5-triethoxybenzenecarbothioamide
CID 82346489
3,4,5-triethoxy-N-[3-[(3,4,5-triethoxybenzoyl)amino]phenyl]benzamide
CID 5007008
3,4,5-triethoxybenzoyl isocyanate
CID 103513036

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one (CID 115780575) is 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one is C=C(C)CC(=O)c1cc(OCC)c(OCC)c(OCC)c1.
What is the InChIKey of 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one?
The InChIKey is JMUAZEWEXMZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-19-15-10-13(14(18)9-12(4)5)11-16(20-7-2)17(15)21-8-3/h10-11H,4,6-9H2,1-3,5H3.
What are the key properties of 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one?
3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one has a molecular weight of 292.38 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,4,5-triethoxyphenyl)but-3-en-1-one is sourced from PubChem (CID 115780575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).