3,7-dimethylocta-2,6-dienyl formate

C11H18O2 — CID 7779

IUPAC3,7-dimethylocta-2,6-dienyl formate
SMILESCC(C)=CCCC(C)=CCOC=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
InChIKeyFQMZVFJYMPNUCT-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds6

About 3,7-dimethylocta-2,6-dienyl formate

3,7-dimethylocta-2,6-dienyl formate (PubChem CID 7779) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl formate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl formate
PubChem CID7779
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3,7-dimethylocta-2,6-dienyl formate
SMILESCC(C)=CCCC(C)=CCOC=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
InChIKeyFQMZVFJYMPNUCT-UHFFFAOYSA-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 3,7-dimethylocta-2,6-dienyl formate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl formate (CID 7779) is 3,7-dimethylocta-2,6-dienyl formate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl formate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl formate is CC(C)=CCCC(C)=CCOC=O.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl formate?
The InChIKey is FQMZVFJYMPNUCT-UHFFFAOYSA-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.
What are the key properties of 3,7-dimethylocta-2,6-dienyl formate?
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 3,7-dimethylocta-2,6-dienyl formate is sourced from PubChem (CID 7779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).