[(E)-2-oxoheptadec-3-enyl] acetate

C19H34O3 — CID 87751584

IUPAC[(E)-2-oxoheptadec-3-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/C(=O)COC(C)=O
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-22-18(2)20/h15-16H,3-14,17H2,1-2H3/b16-15+
InChIKeyMFEZHSBSUUHCSP-FOCLMDBBSA-N
MW310.48 g/mol
LogP5.38
Rot. Bonds15

About [(E)-2-oxoheptadec-3-enyl] acetate

[(E)-2-oxoheptadec-3-enyl] acetate (PubChem CID 87751584) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is [(E)-2-oxoheptadec-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-oxoheptadec-3-enyl] acetate
PubChem CID87751584
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name[(E)-2-oxoheptadec-3-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/C(=O)COC(C)=O
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-22-18(2)20/h15-16H,3-14,17H2,1-2H3/b16-15+
InChIKeyMFEZHSBSUUHCSP-FOCLMDBBSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-oxoheptadec-3-enyl] acetate?
The IUPAC name of [(E)-2-oxoheptadec-3-enyl] acetate (CID 87751584) is [(E)-2-oxoheptadec-3-enyl] acetate.
What is the SMILES notation for [(E)-2-oxoheptadec-3-enyl] acetate?
The canonical SMILES for [(E)-2-oxoheptadec-3-enyl] acetate is CCCCCCCCCCCCC/C=C/C(=O)COC(C)=O.
What is the InChIKey of [(E)-2-oxoheptadec-3-enyl] acetate?
The InChIKey is MFEZHSBSUUHCSP-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-22-18(2)20/h15-16H,3-14,17H2,1-2H3/b16-15+.
What are the key properties of [(E)-2-oxoheptadec-3-enyl] acetate?
[(E)-2-oxoheptadec-3-enyl] acetate has a molecular weight of 310.48 g/mol, XLogP of 5.38, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-oxoheptadec-3-enyl] acetate is sourced from PubChem (CID 87751584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).