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

C28H50O2 — CID 91694967

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H50O2/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/h12-13,21,24H,5-11,14-20,22-23,25H2,1-4H3/b13-12-,27-24+
InChIKeyQCKYQBHVRCICQS-VBHPUSIBSA-N
MW418.71 g/mol
LogP9.26
Rot. Bonds20

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

[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate (PubChem CID 91694967) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate
PubChem CID91694967
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H50O2/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/h12-13,21,24H,5-11,14-20,22-23,25H2,1-4H3/b13-12-,27-24+
InChIKeyQCKYQBHVRCICQS-VBHPUSIBSA-N
XLogP9.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 59.26
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)-octadec-9-enoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate (CID 91694967) is [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate is CCCCCCCC/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)-octadec-9-enoate?
The InChIKey is QCKYQBHVRCICQS-VBHPUSIBSA-N. The full InChI is InChI=1S/C28H50O2/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/h12-13,21,24H,5-11,14-20,22-23,25H2,1-4H3/b13-12-,27-24+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] (Z)-octadec-9-enoate has a molecular weight of 418.71 g/mol, XLogP of 9.26, 20 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)-octadec-9-enoate is sourced from PubChem (CID 91694967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).