(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid

C15H16O6 — CID 19888946

IUPAC(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
SMILESCCOC(=O)OC1=C(C=C(C=C1)/C=C/C=C/C(=O)O)OC
InChIInChI=1S/C15H16O6/c1-3-20-15(18)21-12-9-8-11(10-13(12)19-2)6-4-5-7-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+
InChIKeyYZFSFOBZEKQPNE-YDFGWWAZSA-N
MW292.28 g/mol
LogP3.00
Rot. Bonds8

About (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid

(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid (PubChem CID 19888946) has the molecular formula C15H16O6 and a molecular weight of 292.28 g/mol. Its IUPAC name is (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
PubChem CID19888946
Molecular FormulaC15H16O6
Molecular Weight292.28 g/mol
Exact Mass292.09
IUPAC Name(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
SMILESCCOC(=O)OC1=C(C=C(C=C1)/C=C/C=C/C(=O)O)OC
InChIInChI=1S/C15H16O6/c1-3-20-15(18)21-12-9-8-11(10-13(12)19-2)6-4-5-7-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+
InChIKeyYZFSFOBZEKQPNE-YDFGWWAZSA-N
XLogP3.00
TPSA82.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity401

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid 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 (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid (CID 19888946) is (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid is CCOC(=O)OC1=C(C=C(C=C1)/C=C/C=C/C(=O)O)OC.
What is the InChIKey of (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The InChIKey is YZFSFOBZEKQPNE-YDFGWWAZSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-20-15(18)21-12-9-8-11(10-13(12)19-2)6-4-5-7-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+.
What are the key properties of (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid?
(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid has a molecular weight of 292.28 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 19888946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).