3-acetyloxyhexadecanoic acid

C18H34O4 — CID 14284759

IUPAC3-acetyloxyhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)OC(C)=O
InChIInChI=1S/C18H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(15-18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21)
InChIKeyYGOMZEGUVXYKIH-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.09
Rot. Bonds15

About 3-acetyloxyhexadecanoic acid

3-acetyloxyhexadecanoic acid (PubChem CID 14284759) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-acetyloxyhexadecanoic acid.

Molecular Properties

Compound Name3-acetyloxyhexadecanoic acid
PubChem CID14284759
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name3-acetyloxyhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)OC(C)=O
InChIInChI=1S/C18H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(15-18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21)
InChIKeyYGOMZEGUVXYKIH-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
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-acetyloxyhexadecanoic acid?
The IUPAC name of 3-acetyloxyhexadecanoic acid (CID 14284759) is 3-acetyloxyhexadecanoic acid.
What is the SMILES notation for 3-acetyloxyhexadecanoic acid?
The canonical SMILES for 3-acetyloxyhexadecanoic acid is CCCCCCCCCCCCCC(CC(=O)O)OC(C)=O.
What is the InChIKey of 3-acetyloxyhexadecanoic acid?
The InChIKey is YGOMZEGUVXYKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(15-18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21).
What are the key properties of 3-acetyloxyhexadecanoic acid?
3-acetyloxyhexadecanoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.09, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxyhexadecanoic acid is sourced from PubChem (CID 14284759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).