[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate

C26H46O2 — CID 91694966

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H46O2/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/h10-11,19,22H,5-9,12-18,20-21,23H2,1-4H3/b11-10-,25-22+
InChIKeyLSHLMRRKUOWTIW-PYHWRHASSA-N
MW390.65 g/mol
LogP8.48
Rot. Bonds18

About [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate

[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate (PubChem CID 91694966) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate
PubChem CID91694966
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H46O2/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/h10-11,19,22H,5-9,12-18,20-21,23H2,1-4H3/b11-10-,25-22+
InChIKeyLSHLMRRKUOWTIW-PYHWRHASSA-N
XLogP8.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.48
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] (Z)-hexadec-9-enoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate (CID 91694966) is [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate?
The InChIKey is LSHLMRRKUOWTIW-PYHWRHASSA-N. The full InChI is InChI=1S/C26H46O2/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/h10-11,19,22H,5-9,12-18,20-21,23H2,1-4H3/b11-10-,25-22+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-hexadec-9-enoate has a molecular weight of 390.65 g/mol, XLogP of 8.48, 18 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] (Z)-hexadec-9-enoate is sourced from PubChem (CID 91694966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).