[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate

C21H36O3 — CID 57435742

IUPAC[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate
SMILESCCCCCCC(CCC/C=C/C=C/CCCC(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/h7-10,21H,4-6,11-18H2,1-3H3/b9-7+,10-8+
InChIKeyROLRRGPSTMRGJQ-FIFLTTCUSA-N
MW336.52 g/mol
LogP5.93
Rot. Bonds15

About [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate

[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate (PubChem CID 57435742) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate.

Molecular Properties

Compound Name[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate
PubChem CID57435742
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate
SMILESCCCCCCC(CCC/C=C/C=C/CCCC(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/h7-10,21H,4-6,11-18H2,1-3H3/b9-7+,10-8+
InChIKeyROLRRGPSTMRGJQ-FIFLTTCUSA-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

18-oxononadec-11-en-7-yl acetate
CID 76539164
18-oxononadeca-9,11-dien-7-yl acetate
CID 76539171
[(11Z)-tetradeca-11,13-dien-7-yl] acetate
CID 176893926
[(13E,15E)-18-oxononadeca-13,15-dien-5-yl] acetate
CID 57435746
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
16-oxoheptadec-11-en-3-yl acetate
CID 76539176
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
CID 157298820
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944

Frequently Asked Questions

What is the IUPAC name of [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate?
The IUPAC name of [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate (CID 57435742) is [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate.
What is the SMILES notation for [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate?
The canonical SMILES for [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate is CCCCCCC(CCC/C=C/C=C/CCCC(C)=O)OC(C)=O.
What is the InChIKey of [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate?
The InChIKey is ROLRRGPSTMRGJQ-FIFLTTCUSA-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/h7-10,21H,4-6,11-18H2,1-3H3/b9-7+,10-8+.
What are the key properties of [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate?
[(11E,13E)-18-oxononadeca-11,13-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 [(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate is sourced from PubChem (CID 57435742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).