dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate

C12H18O4 — CID 134898068

IUPACdimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate
SMILESC=CC(/C=C/C)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-8-9(7-2)12(3,10(13)15-4)11(14)16-5/h6-9H,2H2,1,3-5H3/b8-6+
InChIKeyRIVGBWKTMZONDH-SOFGYWHQSA-N
MW226.27 g/mol
LogP1.72
Rot. Bonds5

About dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate

dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate (PubChem CID 134898068) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate
PubChem CID134898068
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate
SMILESC=CC(/C=C/C)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-8-9(7-2)12(3,10(13)15-4)11(14)16-5/h6-9H,2H2,1,3-5H3/b8-6+
InChIKeyRIVGBWKTMZONDH-SOFGYWHQSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.72
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-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate (CID 134898068) is dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate is C=CC(/C=C/C)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate?
The InChIKey is RIVGBWKTMZONDH-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-8-9(7-2)12(3,10(13)15-4)11(14)16-5/h6-9H,2H2,1,3-5H3/b8-6+.
What are the key properties of dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate?
dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4E)-hexa-1,4-dien-3-yl]-2-methylpropanedioate is sourced from PubChem (CID 134898068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).