3-oxohexadecyl acetate

C18H34O3 — CID 15726206

IUPAC3-oxohexadecyl acetate
SMILESCCCCCCCCCCCCCC(=O)CCOC(C)=O
InChIInChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20)15-16-21-17(2)19/h3-16H2,1-2H3
InChIKeyCGLATYJYVGGWSS-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.21
Rot. Bonds15

About 3-oxohexadecyl acetate

3-oxohexadecyl acetate (PubChem CID 15726206) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 3-oxohexadecyl acetate.

Molecular Properties

Compound Name3-oxohexadecyl acetate
PubChem CID15726206
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name3-oxohexadecyl acetate
SMILESCCCCCCCCCCCCCC(=O)CCOC(C)=O
InChIInChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20)15-16-21-17(2)19/h3-16H2,1-2H3
InChIKeyCGLATYJYVGGWSS-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxohexadecyl acetate?
The IUPAC name of 3-oxohexadecyl acetate (CID 15726206) is 3-oxohexadecyl acetate.
What is the SMILES notation for 3-oxohexadecyl acetate?
The canonical SMILES for 3-oxohexadecyl acetate is CCCCCCCCCCCCCC(=O)CCOC(C)=O.
What is the InChIKey of 3-oxohexadecyl acetate?
The InChIKey is CGLATYJYVGGWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20)15-16-21-17(2)19/h3-16H2,1-2H3.
What are the key properties of 3-oxohexadecyl acetate?
3-oxohexadecyl acetate has a molecular weight of 298.47 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexadecyl acetate is sourced from PubChem (CID 15726206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).