dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate

C10H16O4 — CID 12754391

IUPACdimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
SMILESC/C=C(\C)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-7(2)6-8(9(11)13-3)10(12)14-4/h5,8H,6H2,1-4H3/b7-5+
InChIKeyPWTGEIVXWPSAOM-FNORWQNLSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds4

About dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate

dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate (PubChem CID 12754391) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
PubChem CID12754391
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
SMILESC/C=C(\C)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-5-7(2)6-8(9(11)13-3)10(12)14-4/h5,8H,6H2,1-4H3/b7-5+
InChIKeyPWTGEIVXWPSAOM-FNORWQNLSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(E)-2-methylbut-2-enyl]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-(2-methylidene-3-oxobutyl)propanedioate
CID 12813381
diethyl 2-[(Z)-4-methyl-2-methylidenehex-4-enyl]propanedioate
CID 11391525
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
(2S)-2-(acetyloxymethyl)-3-methoxy-3-oxopropanoic acid
CID 71407923
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
(2S)-2-amino-4-methylhex-4-enoic acid
CID 70268414
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate (CID 12754391) is dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate is C/C=C(\C)CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate?
The InChIKey is PWTGEIVXWPSAOM-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-7(2)6-8(9(11)13-3)10(12)14-4/h5,8H,6H2,1-4H3/b7-5+.
What are the key properties of dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate?
dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate is sourced from PubChem (CID 12754391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).