[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate

C17H20O6 — CID 16525234

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H20O6/c1-5-6-7-8-16(19)23-11-13(18)12-9-14(20-2)17(22-4)15(10-12)21-3/h5-10H,11H2,1-4H3/b6-5+,8-7+
InChIKeyPYGUSKDOASUSPR-BSWSSELBSA-N
MW320.34 g/mol
LogP2.57
Rot. Bonds8

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 16525234) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID16525234
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H20O6/c1-5-6-7-8-16(19)23-11-13(18)12-9-14(20-2)17(22-4)15(10-12)21-3/h5-10H,11H2,1-4H3/b6-5+,8-7+
InChIKeyPYGUSKDOASUSPR-BSWSSELBSA-N
XLogP2.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate 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

[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate
CID 3804002
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
[4-(2-hexa-2,4-dienoyloxyacetyl)phenyl] 3-methoxybenzoate
CID 4239385
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
[2-(9H-fluoren-3-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779040
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 30927259
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate (CID 16525234) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is PYGUSKDOASUSPR-BSWSSELBSA-N. The full InChI is InChI=1S/C17H20O6/c1-5-6-7-8-16(19)23-11-13(18)12-9-14(20-2)17(22-4)15(10-12)21-3/h5-10H,11H2,1-4H3/b6-5+,8-7+.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 320.34 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 16525234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).