dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate

C11H16O4 — CID 14865541

IUPACdimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
SMILESC=C/C(C)=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-8(2)6-7-9(10(12)14-3)11(13)15-4/h5-6,9H,1,7H2,2-4H3/b8-6+
InChIKeySWLPWYUUCGKOKR-SOFGYWHQSA-N
MW212.24 g/mol
LogP1.47
Rot. Bonds5

About dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate

dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate (PubChem CID 14865541) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
PubChem CID14865541
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
SMILESC=C/C(C)=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-8(2)6-7-9(10(12)14-3)11(13)15-4/h5-6,9H,1,7H2,2-4H3/b8-6+
InChIKeySWLPWYUUCGKOKR-SOFGYWHQSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate 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

dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate
CID 142068589
(2S,4Z)-2,5-dimethylhepta-4,6-dien-1-amine
CID 89377891
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
butyl prop-2-enoate;dimethyl 2-prop-2-enylpropanedioate;prop-2-enenitrile
CID 174943123
disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate
CID 174803135
methyl (4Z)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
CID 12742943
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
methyl 2-aminopent-4-enoate
CID 10877146

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate (CID 14865541) is dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate is C=C/C(C)=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate?
The InChIKey is SWLPWYUUCGKOKR-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-8(2)6-7-9(10(12)14-3)11(13)15-4/h5-6,9H,1,7H2,2-4H3/b8-6+.
What are the key properties of dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate?
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate is sourced from PubChem (CID 14865541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).