2-acetyloxyicosanoic acid

C22H42O4 — CID 150408619

IUPAC2-acetyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)O
InChIInChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(24)25)26-20(2)23/h21H,3-19H2,1-2H3,(H,24,25)
InChIKeyHFHSNILEJGWFDH-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.65
Rot. Bonds19

About 2-acetyloxyicosanoic acid

2-acetyloxyicosanoic acid (PubChem CID 150408619) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-acetyloxyicosanoic acid.

Molecular Properties

Compound Name2-acetyloxyicosanoic acid
PubChem CID150408619
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-acetyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)O
InChIInChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(24)25)26-20(2)23/h21H,3-19H2,1-2H3,(H,24,25)
InChIKeyHFHSNILEJGWFDH-UHFFFAOYSA-N
XLogP6.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.65
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 2-acetyloxyicosanoic acid?
The IUPAC name of 2-acetyloxyicosanoic acid (CID 150408619) is 2-acetyloxyicosanoic acid.
What is the SMILES notation for 2-acetyloxyicosanoic acid?
The canonical SMILES for 2-acetyloxyicosanoic acid is CCCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxyicosanoic acid?
The InChIKey is HFHSNILEJGWFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22(24)25)26-20(2)23/h21H,3-19H2,1-2H3,(H,24,25).
What are the key properties of 2-acetyloxyicosanoic acid?
2-acetyloxyicosanoic acid has a molecular weight of 370.57 g/mol, XLogP of 6.65, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyicosanoic acid is sourced from PubChem (CID 150408619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).