dimethyl (2Z,4E)-hexa-2,4-dienedioate

C8H10O4 — CID 5380594

IUPACdimethyl (2Z,4E)-hexa-2,4-dienedioate
SMILESCOC(=O)/C=C\C=C\C(=O)OC
InChIInChI=1S/C8H10O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H,1-2H3/b5-3-,6-4+
InChIKeyPXYBXMZVYNWQAM-CIIODKQPSA-N
MW170.16 g/mol
LogP0.44
Rot. Bonds3

About dimethyl (2Z,4E)-hexa-2,4-dienedioate

dimethyl (2Z,4E)-hexa-2,4-dienedioate (PubChem CID 5380594) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is dimethyl (2Z,4E)-hexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2Z,4E)-hexa-2,4-dienedioate
PubChem CID5380594
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namedimethyl (2Z,4E)-hexa-2,4-dienedioate
SMILESCOC(=O)/C=C\C=C\C(=O)OC
InChIInChI=1S/C8H10O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H,1-2H3/b5-3-,6-4+
InChIKeyPXYBXMZVYNWQAM-CIIODKQPSA-N
XLogP0.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.44
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 (2Z,4E)-hexa-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 (2Z,4E)-hexa-2,4-dienedioate?
The IUPAC name of dimethyl (2Z,4E)-hexa-2,4-dienedioate (CID 5380594) is dimethyl (2Z,4E)-hexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2Z,4E)-hexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2Z,4E)-hexa-2,4-dienedioate is COC(=O)/C=C\C=C\C(=O)OC.
What is the InChIKey of dimethyl (2Z,4E)-hexa-2,4-dienedioate?
The InChIKey is PXYBXMZVYNWQAM-CIIODKQPSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H,1-2H3/b5-3-,6-4+.
What are the key properties of dimethyl (2Z,4E)-hexa-2,4-dienedioate?
dimethyl (2Z,4E)-hexa-2,4-dienedioate has a molecular weight of 170.16 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,4E)-hexa-2,4-dienedioate is sourced from PubChem (CID 5380594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).