18-oxononadeca-9,11-dien-7-yl acetate

C21H36O3 — CID 76539171

IUPAC18-oxononadeca-9,11-dien-7-yl acetate
SMILESCCCCCCC(CC=CC=CCCCCCC(C)=O)OC(C)=O
InChIInChI=1S/C21H36O3/c1-4-5-6-14-17-21(24-20(3)23)18-15-12-10-8-7-9-11-13-16-19(2)22/h8,10,12,15,21H,4-7,9,11,13-14,16-18H2,1-3H3
InChIKeyYNVOIFWZNGDXPB-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.93
Rot. Bonds15

About 18-oxononadeca-9,11-dien-7-yl acetate

18-oxononadeca-9,11-dien-7-yl acetate (PubChem CID 76539171) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 18-oxononadeca-9,11-dien-7-yl acetate.

Molecular Properties

Compound Name18-oxononadeca-9,11-dien-7-yl acetate
PubChem CID76539171
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name18-oxononadeca-9,11-dien-7-yl acetate
SMILESCCCCCCC(CC=CC=CCCCCCC(C)=O)OC(C)=O
InChIInChI=1S/C21H36O3/c1-4-5-6-14-17-21(24-20(3)23)18-15-12-10-8-7-9-11-13-16-19(2)22/h8,10,12,15,21H,4-7,9,11,13-14,16-18H2,1-3H3
InChIKeyYNVOIFWZNGDXPB-UHFFFAOYSA-N
XLogP5.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate
CID 57435742
18-oxononadec-11-en-7-yl acetate
CID 76539164
nonadeca-9,11-dien-2-one
CID 76564066
[(13E,15E)-18-oxononadeca-13,15-dien-5-yl] acetate
CID 57435746
nonadeca-11,13-dien-2-one
CID 72744637
18-hydroxyoctadec-9-en-7-yl acetate
CID 154089470
[(Z)-18-hydroxyoctadec-9-en-7-yl] acetate
CID 102090399
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
(9E,11Z,13E)-nonadeca-9,11,13-trien-2-one
CID 90307096
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757
14-oxopentadec-9-en-3-yl acetate
CID 76539150

Frequently Asked Questions

What is the IUPAC name of 18-oxononadeca-9,11-dien-7-yl acetate?
The IUPAC name of 18-oxononadeca-9,11-dien-7-yl acetate (CID 76539171) is 18-oxononadeca-9,11-dien-7-yl acetate.
What is the SMILES notation for 18-oxononadeca-9,11-dien-7-yl acetate?
The canonical SMILES for 18-oxononadeca-9,11-dien-7-yl acetate is CCCCCCC(CC=CC=CCCCCCC(C)=O)OC(C)=O.
What is the InChIKey of 18-oxononadeca-9,11-dien-7-yl acetate?
The InChIKey is YNVOIFWZNGDXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-5-6-14-17-21(24-20(3)23)18-15-12-10-8-7-9-11-13-16-19(2)22/h8,10,12,15,21H,4-7,9,11,13-14,16-18H2,1-3H3.
What are the key properties of 18-oxononadeca-9,11-dien-7-yl acetate?
18-oxononadeca-9,11-dien-7-yl acetate has a molecular weight of 336.52 g/mol, XLogP of 5.93, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxononadeca-9,11-dien-7-yl acetate is sourced from PubChem (CID 76539171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).