(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid

C10H14O4 — CID 142694353

IUPAC(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid
SMILESC=C(C(=O)OCC)/C(C)=C(\C)C(=O)O
InChIInChI=1S/C10H14O4/c1-5-14-10(13)8(4)6(2)7(3)9(11)12/h4-5H2,1-3H3,(H,11,12)/b7-6+
InChIKeyGJKZDRRKRBVRJN-VOTSOKGWSA-N
MW198.22 g/mol
LogP1.53
Rot. Bonds4

About (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid

(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid (PubChem CID 142694353) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid
PubChem CID142694353
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid
SMILESC=C(C(=O)OCC)/C(C)=C(\C)C(=O)O
InChIInChI=1S/C10H14O4/c1-5-14-10(13)8(4)6(2)7(3)9(11)12/h4-5H2,1-3H3,(H,11,12)/b7-6+
InChIKeyGJKZDRRKRBVRJN-VOTSOKGWSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-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

(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036
ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
CID 156565147
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
ethyl 2-(hydrazinecarbonyl)prop-2-enoate
CID 87480651

Frequently Asked Questions

What is the IUPAC name of (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid?
The IUPAC name of (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid (CID 142694353) is (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid?
The canonical SMILES for (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid is C=C(C(=O)OCC)/C(C)=C(\C)C(=O)O.
What is the InChIKey of (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid?
The InChIKey is GJKZDRRKRBVRJN-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-14-10(13)8(4)6(2)7(3)9(11)12/h4-5H2,1-3H3,(H,11,12)/b7-6+.
What are the key properties of (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid?
(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid is sourced from PubChem (CID 142694353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).