[(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate

C28H48O2 — CID 91694960

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h9-10,12-13,21,24H,5-8,11,14-20,22-23,25H2,1-4H3/b10-9-,13-12-,27-24+
InChIKeySDVRIIKZIMWDSJ-BUWFTCIHSA-N
MW416.69 g/mol
LogP9.04
Rot. Bonds19

About [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 91694960) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID91694960
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h9-10,12-13,21,24H,5-8,11,14-20,22-23,25H2,1-4H3/b10-9-,13-12-,27-24+
InChIKeySDVRIIKZIMWDSJ-BUWFTCIHSA-N
XLogP9.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 91694960) is [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is SDVRIIKZIMWDSJ-BUWFTCIHSA-N. The full InChI is InChI=1S/C28H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h9-10,12-13,21,24H,5-8,11,14-20,22-23,25H2,1-4H3/b10-9-,13-12-,27-24+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 416.69 g/mol, XLogP of 9.04, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 91694960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).