[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate

C20H28O6 — CID 57177118

IUPAC[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate
SMILESCCC=C(CCC)C(=O)OCCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H28O6/c1-6-8-14(9-7-2)20(22)26-11-10-16(21)15-12-17(23-3)19(25-5)18(13-15)24-4/h8,12-13H,6-7,9-11H2,1-5H3
InChIKeyFQDRFKBGJPEOAU-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.96
Rot. Bonds11

About [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate

[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate (PubChem CID 57177118) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate.

Molecular Properties

Compound Name[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate
PubChem CID57177118
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate
SMILESCCC=C(CCC)C(=O)OCCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H28O6/c1-6-8-14(9-7-2)20(22)26-11-10-16(21)15-12-17(23-3)19(25-5)18(13-15)24-4/h8,12-13H,6-7,9-11H2,1-5H3
InChIKeyFQDRFKBGJPEOAU-UHFFFAOYSA-N
XLogP3.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate?
The IUPAC name of [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate (CID 57177118) is [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate.
What is the SMILES notation for [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate?
The canonical SMILES for [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate is CCC=C(CCC)C(=O)OCCC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate?
The InChIKey is FQDRFKBGJPEOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-6-8-14(9-7-2)20(22)26-11-10-16(21)15-12-17(23-3)19(25-5)18(13-15)24-4/h8,12-13H,6-7,9-11H2,1-5H3.
What are the key properties of [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate?
[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(3,4,5-trimethoxyphenyl)propyl] 2-propylpent-2-enoate is sourced from PubChem (CID 57177118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).