[(3E,6Z)-nona-3,6-dienyl] acetate

C11H18O2 — CID 71587638

IUPAC[(3E,6Z)-nona-3,6-dienyl] acetate
SMILESCC/C=C\C/C=C/CCOC(C)=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+
InChIKeyCMNKZQXSZSHGNF-KXKKYDSASA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds6

About [(3E,6Z)-nona-3,6-dienyl] acetate

[(3E,6Z)-nona-3,6-dienyl] acetate (PubChem CID 71587638) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(3E,6Z)-nona-3,6-dienyl] acetate.

Molecular Properties

Compound Name[(3E,6Z)-nona-3,6-dienyl] acetate
PubChem CID71587638
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(3E,6Z)-nona-3,6-dienyl] acetate
SMILESCC/C=C\C/C=C/CCOC(C)=O
InChIInChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+
InChIKeyCMNKZQXSZSHGNF-KXKKYDSASA-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': '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 [(3E,6Z)-nona-3,6-dienyl] acetate?
The IUPAC name of [(3E,6Z)-nona-3,6-dienyl] acetate (CID 71587638) is [(3E,6Z)-nona-3,6-dienyl] acetate.
What is the SMILES notation for [(3E,6Z)-nona-3,6-dienyl] acetate?
The canonical SMILES for [(3E,6Z)-nona-3,6-dienyl] acetate is CC/C=C\C/C=C/CCOC(C)=O.
What is the InChIKey of [(3E,6Z)-nona-3,6-dienyl] acetate?
The InChIKey is CMNKZQXSZSHGNF-KXKKYDSASA-N. The full InChI is InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+.
What are the key properties of [(3E,6Z)-nona-3,6-dienyl] acetate?
[(3E,6Z)-nona-3,6-dienyl] acetate 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 [(3E,6Z)-nona-3,6-dienyl] acetate is sourced from PubChem (CID 71587638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).