bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate

C25H40O4 — CID 22743984

IUPACbis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H40O4/c1-20(2)10-7-12-22(5)16-18-28-24(26)14-9-15-25(27)29-19-17-23(6)13-8-11-21(3)4/h10-11,16-17H,7-9,12-15,18-19H2,1-6H3/b22-16+,23-17+
InChIKeyGRFMDIUFZRJCIH-LKNRODPVSA-N
MW404.59 g/mol
LogP6.63
Rot. Bonds14

About bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate

bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate (PubChem CID 22743984) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate.

Molecular Properties

Compound Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
PubChem CID22743984
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H40O4/c1-20(2)10-7-12-22(5)16-18-28-24(26)14-9-15-25(27)29-19-17-23(6)13-8-11-21(3)4/h10-11,16-17H,7-9,12-15,18-19H2,1-6H3/b22-16+,23-17+
InChIKeyGRFMDIUFZRJCIH-LKNRODPVSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate 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 bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The IUPAC name of bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate (CID 22743984) is bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate.
What is the SMILES notation for bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The canonical SMILES for bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The InChIKey is GRFMDIUFZRJCIH-LKNRODPVSA-N. The full InChI is InChI=1S/C25H40O4/c1-20(2)10-7-12-22(5)16-18-28-24(26)14-9-15-25(27)29-19-17-23(6)13-8-11-21(3)4/h10-11,16-17H,7-9,12-15,18-19H2,1-6H3/b22-16+,23-17+.
What are the key properties of bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate has a molecular weight of 404.59 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate is sourced from PubChem (CID 22743984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).