[(E)-3,7-dimethylnon-6-enyl] acetate

C13H24O2 — CID 5363308

IUPAC[(E)-3,7-dimethylnon-6-enyl] acetate
SMILESCC/C(C)=C/CCC(C)CCOC(C)=O
InChIInChI=1S/C13H24O2/c1-5-11(2)7-6-8-12(3)9-10-15-13(4)14/h7,12H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyXWIYCKNKJXJOIR-YRNVUSSQSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About [(E)-3,7-dimethylnon-6-enyl] acetate

[(E)-3,7-dimethylnon-6-enyl] acetate (PubChem CID 5363308) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is [(E)-3,7-dimethylnon-6-enyl] acetate.

Molecular Properties

Compound Name[(E)-3,7-dimethylnon-6-enyl] acetate
PubChem CID5363308
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name[(E)-3,7-dimethylnon-6-enyl] acetate
SMILESCC/C(C)=C/CCC(C)CCOC(C)=O
InChIInChI=1S/C13H24O2/c1-5-11(2)7-6-8-12(3)9-10-15-13(4)14/h7,12H,5-6,8-10H2,1-4H3/b11-7+
InChIKeyXWIYCKNKJXJOIR-YRNVUSSQSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3,7-dimethylnon-6-enyl] acetate?
The IUPAC name of [(E)-3,7-dimethylnon-6-enyl] acetate (CID 5363308) is [(E)-3,7-dimethylnon-6-enyl] acetate.
What is the SMILES notation for [(E)-3,7-dimethylnon-6-enyl] acetate?
The canonical SMILES for [(E)-3,7-dimethylnon-6-enyl] acetate is CC/C(C)=C/CCC(C)CCOC(C)=O.
What is the InChIKey of [(E)-3,7-dimethylnon-6-enyl] acetate?
The InChIKey is XWIYCKNKJXJOIR-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-11(2)7-6-8-12(3)9-10-15-13(4)14/h7,12H,5-6,8-10H2,1-4H3/b11-7+.
What are the key properties of [(E)-3,7-dimethylnon-6-enyl] acetate?
[(E)-3,7-dimethylnon-6-enyl] acetate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7-dimethylnon-6-enyl] acetate is sourced from PubChem (CID 5363308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).