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

C11H16O4 — CID 14737677

IUPACdimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
SMILESC=C(C)/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-8(2)6-5-7-9(10(12)14-3)11(13)15-4/h5-6,9H,1,7H2,2-4H3/b6-5+
InChIKeyACCJVOSQXMATDW-AATRIKPKSA-N
MW212.24 g/mol
LogP1.47
Rot. Bonds5

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

dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate (PubChem CID 14737677) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
PubChem CID14737677
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
SMILESC=C(C)/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-8(2)6-5-7-9(10(12)14-3)11(13)15-4/h5-6,9H,1,7H2,2-4H3/b6-5+
InChIKeyACCJVOSQXMATDW-AATRIKPKSA-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'}

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Related Compounds

dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
dimethyl 2-[(2E)-4-triethylsilylpenta-2,4-dienyl]propanedioate
CID 102529977
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
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CID 125475561
CID 71769880
CID 71769880
dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
CID 12813381
dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate
CID 102464212
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
2,6,7-trimethylocta-1,3-diene
CID 123885530
carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron
CID 10925775

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate (CID 14737677) is dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E)-4-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)-4-methylpenta-2,4-dienyl]propanedioate?
The InChIKey is ACCJVOSQXMATDW-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(2)6-5-7-9(10(12)14-3)11(13)15-4/h5-6,9H,1,7H2,2-4H3/b6-5+.
What are the key properties of dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate?
dimethyl 2-[(2E)-4-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)-4-methylpenta-2,4-dienyl]propanedioate is sourced from PubChem (CID 14737677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).