dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate

C12H18O4 — CID 132558708

IUPACdimethyl (2E,4E)-2-butylhexa-2,4-dienedioate
SMILESCCCC/C(=C\C=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-7-10(12(14)16-3)8-6-9-11(13)15-2/h6,8-9H,4-5,7H2,1-3H3/b9-6+,10-8+
InChIKeyHZZMTGDICUUICG-OAMUUVBCSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds6

About dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate

dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate (PubChem CID 132558708) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,4E)-2-butylhexa-2,4-dienedioate
PubChem CID132558708
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (2E,4E)-2-butylhexa-2,4-dienedioate
SMILESCCCC/C(=C\C=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-7-10(12(14)16-3)8-6-9-11(13)15-2/h6,8-9H,4-5,7H2,1-3H3/b9-6+,10-8+
InChIKeyHZZMTGDICUUICG-OAMUUVBCSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate 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 (2E,4E)-2-butylhexa-2,4-dienedioate?
The IUPAC name of dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate (CID 132558708) is dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate is CCCC/C(=C\C=C\C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate?
The InChIKey is HZZMTGDICUUICG-OAMUUVBCSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-7-10(12(14)16-3)8-6-9-11(13)15-2/h6,8-9H,4-5,7H2,1-3H3/b9-6+,10-8+.
What are the key properties of dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate?
dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4E)-2-butylhexa-2,4-dienedioate is sourced from PubChem (CID 132558708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).