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

C18H32O2 — CID 6365696

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] octanoate
SMILESCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3/b17-14+
InChIKeyYYBMOGCOPQVSLQ-SAPNQHFASA-N
MW280.45 g/mol
LogP5.58
Rot. Bonds11

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

[(2E)-3,7-dimethylocta-2,6-dienyl] octanoate (PubChem CID 6365696) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] octanoate
PubChem CID6365696
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] octanoate
SMILESCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3/b17-14+
InChIKeyYYBMOGCOPQVSLQ-SAPNQHFASA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.58
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] octanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate (CID 6365696) is [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate is CCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate?
The InChIKey is YYBMOGCOPQVSLQ-SAPNQHFASA-N. The full InChI is InChI=1S/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3/b17-14+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] octanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] octanoate has a molecular weight of 280.45 g/mol, XLogP of 5.58, 11 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] octanoate is sourced from PubChem (CID 6365696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).