16-oxoheptadec-11-en-3-yl acetate

C19H34O3 — CID 76539176

IUPAC16-oxoheptadec-11-en-3-yl acetate
SMILESCCC(CCCCCCCC=CCCCC(C)=O)OC(C)=O
InChIInChI=1S/C19H34O3/c1-4-19(22-18(3)21)16-14-12-10-8-6-5-7-9-11-13-15-17(2)20/h7,9,19H,4-6,8,10-16H2,1-3H3
InChIKeyFEBOTPHVEPANCE-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.37
Rot. Bonds14

About 16-oxoheptadec-11-en-3-yl acetate

16-oxoheptadec-11-en-3-yl acetate (PubChem CID 76539176) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 16-oxoheptadec-11-en-3-yl acetate.

Molecular Properties

Compound Name16-oxoheptadec-11-en-3-yl acetate
PubChem CID76539176
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name16-oxoheptadec-11-en-3-yl acetate
SMILESCCC(CCCCCCCC=CCCCC(C)=O)OC(C)=O
InChIInChI=1S/C19H34O3/c1-4-19(22-18(3)21)16-14-12-10-8-6-5-7-9-11-13-15-17(2)20/h7,9,19H,4-6,8,10-16H2,1-3H3
InChIKeyFEBOTPHVEPANCE-UHFFFAOYSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.37
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

14-oxopentadec-9-en-3-yl acetate
CID 76539150
18-oxononadec-11-en-7-yl acetate
CID 76539164
[(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
18-oxononadeca-9,11-dien-7-yl acetate
CID 76539171
tetradec-10-en-5-yl acetate
CID 54019946
[(3S)-nonan-3-yl] acetate
CID 76967958
8-hydroxyoctan-3-yl acetate
CID 101015615
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
methyl 14-acetyloxyhexadecanoate
CID 71410392
heptatriaconta-6,28-dien-2-one
CID 549930

Frequently Asked Questions

What is the IUPAC name of 16-oxoheptadec-11-en-3-yl acetate?
The IUPAC name of 16-oxoheptadec-11-en-3-yl acetate (CID 76539176) is 16-oxoheptadec-11-en-3-yl acetate.
What is the SMILES notation for 16-oxoheptadec-11-en-3-yl acetate?
The canonical SMILES for 16-oxoheptadec-11-en-3-yl acetate is CCC(CCCCCCCC=CCCCC(C)=O)OC(C)=O.
What is the InChIKey of 16-oxoheptadec-11-en-3-yl acetate?
The InChIKey is FEBOTPHVEPANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-19(22-18(3)21)16-14-12-10-8-6-5-7-9-11-13-15-17(2)20/h7,9,19H,4-6,8,10-16H2,1-3H3.
What are the key properties of 16-oxoheptadec-11-en-3-yl acetate?
16-oxoheptadec-11-en-3-yl acetate has a molecular weight of 310.48 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxoheptadec-11-en-3-yl acetate is sourced from PubChem (CID 76539176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).