13-oxoheptadec-10-en-2-yl acetate

C19H34O3 — CID 76539180

IUPAC13-oxoheptadec-10-en-2-yl acetate
SMILESCCCCC(=O)CC=CCCCCCCCC(C)OC(C)=O
InChIInChI=1S/C19H34O3/c1-4-5-15-19(21)16-13-11-9-7-6-8-10-12-14-17(2)22-18(3)20/h11,13,17H,4-10,12,14-16H2,1-3H3
InChIKeyLSNWTUYELKRKAN-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.37
Rot. Bonds14

About 13-oxoheptadec-10-en-2-yl acetate

13-oxoheptadec-10-en-2-yl acetate (PubChem CID 76539180) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 13-oxoheptadec-10-en-2-yl acetate.

Molecular Properties

Compound Name13-oxoheptadec-10-en-2-yl acetate
PubChem CID76539180
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name13-oxoheptadec-10-en-2-yl acetate
SMILESCCCCC(=O)CC=CCCCCCCCC(C)OC(C)=O
InChIInChI=1S/C19H34O3/c1-4-5-15-19(21)16-13-11-9-7-6-8-10-12-14-17(2)22-18(3)20/h11,13,17H,4-10,12,14-16H2,1-3H3
InChIKeyLSNWTUYELKRKAN-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'}

Analyze 13-oxoheptadec-10-en-2-yl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
[(2R)-tridec-10-en-2-yl] acetate
CID 173369884
pentacosan-2-yl acetate
CID 173416941
8-oxoundecan-2-yl acetate
CID 57435735
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
hexan-2-yl acetate;methane
CID 159910641
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543

Frequently Asked Questions

What is the IUPAC name of 13-oxoheptadec-10-en-2-yl acetate?
The IUPAC name of 13-oxoheptadec-10-en-2-yl acetate (CID 76539180) is 13-oxoheptadec-10-en-2-yl acetate.
What is the SMILES notation for 13-oxoheptadec-10-en-2-yl acetate?
The canonical SMILES for 13-oxoheptadec-10-en-2-yl acetate is CCCCC(=O)CC=CCCCCCCCC(C)OC(C)=O.
What is the InChIKey of 13-oxoheptadec-10-en-2-yl acetate?
The InChIKey is LSNWTUYELKRKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-5-15-19(21)16-13-11-9-7-6-8-10-12-14-17(2)22-18(3)20/h11,13,17H,4-10,12,14-16H2,1-3H3.
What are the key properties of 13-oxoheptadec-10-en-2-yl acetate?
13-oxoheptadec-10-en-2-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 13-oxoheptadec-10-en-2-yl acetate is sourced from PubChem (CID 76539180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).