bis(3,7-dimethylocta-2,6-dienyl) butanedioate

C24H38O4 — CID 54423664

IUPACbis(3,7-dimethylocta-2,6-dienyl) butanedioate
SMILESCC(C)=CCCC(C)=CCOC(=O)CCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H38O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,15-16H,7-8,11-14,17-18H2,1-6H3
InChIKeyWCOGJMOUNVGCLA-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.24
Rot. Bonds13

About bis(3,7-dimethylocta-2,6-dienyl) butanedioate

bis(3,7-dimethylocta-2,6-dienyl) butanedioate (PubChem CID 54423664) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is bis(3,7-dimethylocta-2,6-dienyl) butanedioate.

Molecular Properties

Compound Namebis(3,7-dimethylocta-2,6-dienyl) butanedioate
PubChem CID54423664
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namebis(3,7-dimethylocta-2,6-dienyl) butanedioate
SMILESCC(C)=CCCC(C)=CCOC(=O)CCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C24H38O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,15-16H,7-8,11-14,17-18H2,1-6H3
InChIKeyWCOGJMOUNVGCLA-UHFFFAOYSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,7-dimethylocta-2,6-dienyl) butanedioate?
The IUPAC name of bis(3,7-dimethylocta-2,6-dienyl) butanedioate (CID 54423664) is bis(3,7-dimethylocta-2,6-dienyl) butanedioate.
What is the SMILES notation for bis(3,7-dimethylocta-2,6-dienyl) butanedioate?
The canonical SMILES for bis(3,7-dimethylocta-2,6-dienyl) butanedioate is CC(C)=CCCC(C)=CCOC(=O)CCC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of bis(3,7-dimethylocta-2,6-dienyl) butanedioate?
The InChIKey is WCOGJMOUNVGCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-19(2)9-7-11-21(5)15-17-27-23(25)13-14-24(26)28-18-16-22(6)12-8-10-20(3)4/h9-10,15-16H,7-8,11-14,17-18H2,1-6H3.
What are the key properties of bis(3,7-dimethylocta-2,6-dienyl) butanedioate?
bis(3,7-dimethylocta-2,6-dienyl) butanedioate has a molecular weight of 390.56 g/mol, XLogP of 6.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,7-dimethylocta-2,6-dienyl) butanedioate is sourced from PubChem (CID 54423664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).