9-acetyloxyhexadecanoic acid

C18H34O4 — CID 134813994

IUPAC9-acetyloxyhexadecanoic acid
SMILESCCCCCCCC(CCCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C18H34O4/c1-3-4-5-7-10-13-17(22-16(2)19)14-11-8-6-9-12-15-18(20)21/h17H,3-15H2,1-2H3,(H,20,21)
InChIKeyNIPXTPJOZQYHDT-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.09
Rot. Bonds15

About 9-acetyloxyhexadecanoic acid

9-acetyloxyhexadecanoic acid (PubChem CID 134813994) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 9-acetyloxyhexadecanoic acid.

Molecular Properties

Compound Name9-acetyloxyhexadecanoic acid
PubChem CID134813994
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name9-acetyloxyhexadecanoic acid
SMILESCCCCCCCC(CCCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C18H34O4/c1-3-4-5-7-10-13-17(22-16(2)19)14-11-8-6-9-12-15-18(20)21/h17H,3-15H2,1-2H3,(H,20,21)
InChIKeyNIPXTPJOZQYHDT-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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Related Compounds

9-acetyloxydocosanoic acid
CID 86038226
4-acetyloxynonanoic acid
CID 168891082
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
CID 138304511
8-acetyl-12-acetyloxy-8-chloroheptadecanoic acid
CID 21397397
9-hexadecanoyloxyicosanoic acid
CID 133048891
14-tetradecanoyloxytetracosanoic acid
CID 133048459
7-docosanoyloxytetradecanoic acid
CID 133050686
6-tetradecanoyloxyheptadecanoic acid
CID 133048398
9-heptanoyloxydocosanoic acid
CID 138189367
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669

Frequently Asked Questions

What is the IUPAC name of 9-acetyloxyhexadecanoic acid?
The IUPAC name of 9-acetyloxyhexadecanoic acid (CID 134813994) is 9-acetyloxyhexadecanoic acid.
What is the SMILES notation for 9-acetyloxyhexadecanoic acid?
The canonical SMILES for 9-acetyloxyhexadecanoic acid is CCCCCCCC(CCCCCCCC(=O)O)OC(C)=O.
What is the InChIKey of 9-acetyloxyhexadecanoic acid?
The InChIKey is NIPXTPJOZQYHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-4-5-7-10-13-17(22-16(2)19)14-11-8-6-9-12-15-18(20)21/h17H,3-15H2,1-2H3,(H,20,21).
What are the key properties of 9-acetyloxyhexadecanoic acid?
9-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 9-acetyloxyhexadecanoic acid is sourced from PubChem (CID 134813994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).