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

C26H48O2 — CID 11246350

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)28-23-22-25(4)20-18-19-24(2)3/h19,22H,5-18,20-21,23H2,1-4H3/b25-22+
InChIKeyCRFQQFDSKWNZIZ-YYDJUVGSSA-N
MW392.67 g/mol
LogP8.70
Rot. Bonds19

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

[(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate (PubChem CID 11246350) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate
PubChem CID11246350
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)28-23-22-25(4)20-18-19-24(2)3/h19,22H,5-18,20-21,23H2,1-4H3/b25-22+
InChIKeyCRFQQFDSKWNZIZ-YYDJUVGSSA-N
XLogP8.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.70
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] hexadecanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate (CID 11246350) is [(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate?
The InChIKey is CRFQQFDSKWNZIZ-YYDJUVGSSA-N. The full InChI is InChI=1S/C26H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)28-23-22-25(4)20-18-19-24(2)3/h19,22H,5-18,20-21,23H2,1-4H3/b25-22+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] hexadecanoate has a molecular weight of 392.67 g/mol, XLogP of 8.70, 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] hexadecanoate is sourced from PubChem (CID 11246350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).