nona-3,6-dien-4-yl acetate

C11H18O2 — CID 174750083

IUPACnona-3,6-dien-4-yl acetate
SMILESCCC=CCC(=CCC)OC(C)=O
InChIInChI=1S/C11H18O2/c1-4-6-7-9-11(8-5-2)13-10(3)12/h6-8H,4-5,9H2,1-3H3
InChIKeyZIVSTRLSLXCSHZ-UHFFFAOYSA-N
MW182.26 g/mol
LogP3.20
Rot. Bonds5

About nona-3,6-dien-4-yl acetate

nona-3,6-dien-4-yl acetate (PubChem CID 174750083) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is nona-3,6-dien-4-yl acetate.

Molecular Properties

Compound Namenona-3,6-dien-4-yl acetate
PubChem CID174750083
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namenona-3,6-dien-4-yl acetate
SMILESCCC=CCC(=CCC)OC(C)=O
InChIInChI=1S/C11H18O2/c1-4-6-7-9-11(8-5-2)13-10(3)12/h6-8H,4-5,9H2,1-3H3
InChIKeyZIVSTRLSLXCSHZ-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nona-3,6-dien-4-yl acetate?
The IUPAC name of nona-3,6-dien-4-yl acetate (CID 174750083) is nona-3,6-dien-4-yl acetate.
What is the SMILES notation for nona-3,6-dien-4-yl acetate?
The canonical SMILES for nona-3,6-dien-4-yl acetate is CCC=CCC(=CCC)OC(C)=O.
What is the InChIKey of nona-3,6-dien-4-yl acetate?
The InChIKey is ZIVSTRLSLXCSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-7-9-11(8-5-2)13-10(3)12/h6-8H,4-5,9H2,1-3H3.
What are the key properties of nona-3,6-dien-4-yl acetate?
nona-3,6-dien-4-yl acetate has a molecular weight of 182.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nona-3,6-dien-4-yl acetate is sourced from PubChem (CID 174750083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).