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

C11H18O2 — CID 5282109

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] formate
SMILESCC(C)=CCC/C(C)=C/COC=O
InChIInChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+
InChIKeyFQMZVFJYMPNUCT-YRNVUSSQSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds6

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

[(2E)-3,7-dimethylocta-2,6-dienyl] formate (PubChem CID 5282109) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] formate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] formate
PubChem CID5282109
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] formate
SMILESCC(C)=CCC/C(C)=C/COC=O
InChIInChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+
InChIKeyFQMZVFJYMPNUCT-YRNVUSSQSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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] formate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] formate (CID 5282109) is [(2E)-3,7-dimethylocta-2,6-dienyl] formate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] formate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] formate is CC(C)=CCC/C(C)=C/COC=O.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] formate?
The InChIKey is FQMZVFJYMPNUCT-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] formate?
[(2E)-3,7-dimethylocta-2,6-dienyl] formate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 6 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] formate is sourced from PubChem (CID 5282109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).