18-oxononadec-11-en-7-yl acetate

C21H38O3 — CID 76539164

IUPAC18-oxononadec-11-en-7-yl acetate
SMILESCCCCCCC(CCCC=CCCCCCC(C)=O)OC(C)=O
InChIInChI=1S/C21H38O3/c1-4-5-6-14-17-21(24-20(3)23)18-15-12-10-8-7-9-11-13-16-19(2)22/h8,10,21H,4-7,9,11-18H2,1-3H3
InChIKeyATACRPQXAIPBQK-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.15
Rot. Bonds16

About 18-oxononadec-11-en-7-yl acetate

18-oxononadec-11-en-7-yl acetate (PubChem CID 76539164) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 18-oxononadec-11-en-7-yl acetate.

Molecular Properties

Compound Name18-oxononadec-11-en-7-yl acetate
PubChem CID76539164
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name18-oxononadec-11-en-7-yl acetate
SMILESCCCCCCC(CCCC=CCCCCCC(C)=O)OC(C)=O
InChIInChI=1S/C21H38O3/c1-4-5-6-14-17-21(24-20(3)23)18-15-12-10-8-7-9-11-13-16-19(2)22/h8,10,21H,4-7,9,11-18H2,1-3H3
InChIKeyATACRPQXAIPBQK-UHFFFAOYSA-N
XLogP6.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(11E,13E)-18-oxononadeca-11,13-dien-7-yl] acetate
CID 57435742
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
CID 138304511
18-oxononadeca-9,11-dien-7-yl acetate
CID 76539171
16-oxoheptadec-11-en-3-yl acetate
CID 76539176
14-oxopentadec-9-en-3-yl acetate
CID 76539150
tetradec-10-en-5-yl acetate
CID 54019946
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
CID 157298820
icosan-9-yl (Z)-docos-13-enoate
CID 25125275

Frequently Asked Questions

What is the IUPAC name of 18-oxononadec-11-en-7-yl acetate?
The IUPAC name of 18-oxononadec-11-en-7-yl acetate (CID 76539164) is 18-oxononadec-11-en-7-yl acetate.
What is the SMILES notation for 18-oxononadec-11-en-7-yl acetate?
The canonical SMILES for 18-oxononadec-11-en-7-yl acetate is CCCCCCC(CCCC=CCCCCCC(C)=O)OC(C)=O.
What is the InChIKey of 18-oxononadec-11-en-7-yl acetate?
The InChIKey is ATACRPQXAIPBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-4-5-6-14-17-21(24-20(3)23)18-15-12-10-8-7-9-11-13-16-19(2)22/h8,10,21H,4-7,9,11-18H2,1-3H3.
What are the key properties of 18-oxononadec-11-en-7-yl acetate?
18-oxononadec-11-en-7-yl acetate has a molecular weight of 338.53 g/mol, XLogP of 6.15, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxononadec-11-en-7-yl acetate is sourced from PubChem (CID 76539164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).