2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid

C9H12O5 — CID 173010127

IUPAC2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid
SMILESCCOC(=O)C(=CC=COC)C(=O)O
InChIInChI=1S/C9H12O5/c1-3-14-9(12)7(8(10)11)5-4-6-13-2/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeyUXMBUJVFVCGYFM-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.72
Rot. Bonds5

About 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid

2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid (PubChem CID 173010127) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid
PubChem CID173010127
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid
SMILESCCOC(=O)C(=CC=COC)C(=O)O
InChIInChI=1S/C9H12O5/c1-3-14-9(12)7(8(10)11)5-4-6-13-2/h4-6H,3H2,1-2H3,(H,10,11)
InChIKeyUXMBUJVFVCGYFM-UHFFFAOYSA-N
XLogP0.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-ethoxycarbonyl-5-methoxypenta-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

Related Compounds

diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
(2E,4E)-2-ethoxycarbonyl-7-phenylhepta-2,4-dienoic acid
CID 88730717
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 163212946

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid?
The IUPAC name of 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid (CID 173010127) is 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid is CCOC(=O)C(=CC=COC)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid?
The InChIKey is UXMBUJVFVCGYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-14-9(12)7(8(10)11)5-4-6-13-2/h4-6H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid?
2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-methoxypenta-2,4-dienoic acid is sourced from PubChem (CID 173010127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).