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

C23H36O4 — CID 57454963

IUPACbis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36O4/c1-18(2)9-7-11-20(5)13-15-26-22(24)17-23(25)27-16-14-21(6)12-8-10-19(3)4/h9-10,13-14H,7-8,11-12,15-17H2,1-6H3/b20-13+,21-14+
InChIKeyVGVXNBCOZSKHEG-KVVJQUGZSA-N
MW376.54 g/mol
LogP5.85
Rot. Bonds12

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

bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate (PubChem CID 57454963) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate.

Molecular Properties

Compound Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate
PubChem CID57454963
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H36O4/c1-18(2)9-7-11-20(5)13-15-26-22(24)17-23(25)27-16-14-21(6)12-8-10-19(3)4/h9-10,13-14H,7-8,11-12,15-17H2,1-6H3/b20-13+,21-14+
InChIKeyVGVXNBCOZSKHEG-KVVJQUGZSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.85
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'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate?
The IUPAC name of bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate (CID 57454963) is bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate.
What is the SMILES notation for bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate?
The canonical SMILES for bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate is CC(C)=CCC/C(C)=C/COC(=O)CC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate?
The InChIKey is VGVXNBCOZSKHEG-KVVJQUGZSA-N. The full InChI is InChI=1S/C23H36O4/c1-18(2)9-7-11-20(5)13-15-26-22(24)17-23(25)27-16-14-21(6)12-8-10-19(3)4/h9-10,13-14H,7-8,11-12,15-17H2,1-6H3/b20-13+,21-14+.
What are the key properties of bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate?
bis[(2E)-3,7-dimethylocta-2,6-dienyl] propanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.85, 12 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] propanedioate is sourced from PubChem (CID 57454963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).