[(2E)-6-ethenylnona-2,7,8-trienyl] acetate

C13H18O2 — CID 11020039

IUPAC[(2E)-6-ethenylnona-2,7,8-trienyl] acetate
SMILESC=C=CC(C=C)CC/C=C/COC(C)=O
InChIInChI=1S/C13H18O2/c1-4-9-13(5-2)10-7-6-8-11-15-12(3)14/h5-6,8-9,13H,1-2,7,10-11H2,3H3/b8-6+
InChIKeyIEKSBDIJXYBZSD-SOFGYWHQSA-N
MW206.28 g/mol
LogP3.03
Rot. Bonds7

About [(2E)-6-ethenylnona-2,7,8-trienyl] acetate

[(2E)-6-ethenylnona-2,7,8-trienyl] acetate (PubChem CID 11020039) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [(2E)-6-ethenylnona-2,7,8-trienyl] acetate.

Molecular Properties

Compound Name[(2E)-6-ethenylnona-2,7,8-trienyl] acetate
PubChem CID11020039
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[(2E)-6-ethenylnona-2,7,8-trienyl] acetate
SMILESC=C=CC(C=C)CC/C=C/COC(C)=O
InChIInChI=1S/C13H18O2/c1-4-9-13(5-2)10-7-6-8-11-15-12(3)14/h5-6,8-9,13H,1-2,7,10-11H2,3H3/b8-6+
InChIKeyIEKSBDIJXYBZSD-SOFGYWHQSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
2-Hexenyl acetate, (2E)-
CID 2733294
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853
2-Heptenyl acetate, (2E)-
CID 5363203
Farnesyl acetate
CID 94403

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-ethenylnona-2,7,8-trienyl] acetate?
The IUPAC name of [(2E)-6-ethenylnona-2,7,8-trienyl] acetate (CID 11020039) is [(2E)-6-ethenylnona-2,7,8-trienyl] acetate.
What is the SMILES notation for [(2E)-6-ethenylnona-2,7,8-trienyl] acetate?
The canonical SMILES for [(2E)-6-ethenylnona-2,7,8-trienyl] acetate is C=C=CC(C=C)CC/C=C/COC(C)=O.
What is the InChIKey of [(2E)-6-ethenylnona-2,7,8-trienyl] acetate?
The InChIKey is IEKSBDIJXYBZSD-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-9-13(5-2)10-7-6-8-11-15-12(3)14/h5-6,8-9,13H,1-2,7,10-11H2,3H3/b8-6+.
What are the key properties of [(2E)-6-ethenylnona-2,7,8-trienyl] acetate?
[(2E)-6-ethenylnona-2,7,8-trienyl] acetate has a molecular weight of 206.28 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-ethenylnona-2,7,8-trienyl] acetate is sourced from PubChem (CID 11020039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).