9-acetyloxydocosanoic acid

C24H46O4 — CID 86038226

IUPAC9-acetyloxydocosanoic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C24H46O4/c1-3-4-5-6-7-8-9-10-11-13-16-19-23(28-22(2)25)20-17-14-12-15-18-21-24(26)27/h23H,3-21H2,1-2H3,(H,26,27)
InChIKeyBLZLSFQVGZMIIQ-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.43
Rot. Bonds21

About 9-acetyloxydocosanoic acid

9-acetyloxydocosanoic acid (PubChem CID 86038226) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 9-acetyloxydocosanoic acid.

Molecular Properties

Compound Name9-acetyloxydocosanoic acid
PubChem CID86038226
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name9-acetyloxydocosanoic acid
SMILESCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C24H46O4/c1-3-4-5-6-7-8-9-10-11-13-16-19-23(28-22(2)25)20-17-14-12-15-18-21-24(26)27/h23H,3-21H2,1-2H3,(H,26,27)
InChIKeyBLZLSFQVGZMIIQ-UHFFFAOYSA-N
XLogP7.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.43
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-acetyloxyhexadecanoic acid
CID 134813994
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-acetyloxydocosanoic acid?
The IUPAC name of 9-acetyloxydocosanoic acid (CID 86038226) is 9-acetyloxydocosanoic acid.
What is the SMILES notation for 9-acetyloxydocosanoic acid?
The canonical SMILES for 9-acetyloxydocosanoic acid is CCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(C)=O.
What is the InChIKey of 9-acetyloxydocosanoic acid?
The InChIKey is BLZLSFQVGZMIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-4-5-6-7-8-9-10-11-13-16-19-23(28-22(2)25)20-17-14-12-15-18-21-24(26)27/h23H,3-21H2,1-2H3,(H,26,27).
What are the key properties of 9-acetyloxydocosanoic acid?
9-acetyloxydocosanoic acid has a molecular weight of 398.63 g/mol, XLogP of 7.43, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyloxydocosanoic acid is sourced from PubChem (CID 86038226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).