2-propanoyloxydocosanoic acid

C25H48O4 — CID 88852878

IUPAC2-propanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(OC(=O)CC)C(=O)O
InChIInChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25(27)28)29-24(26)4-2/h23H,3-22H2,1-2H3,(H,27,28)
InChIKeyLOWKAPOAYDKKLR-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.82
Rot. Bonds22

About 2-propanoyloxydocosanoic acid

2-propanoyloxydocosanoic acid (PubChem CID 88852878) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-propanoyloxydocosanoic acid.

Molecular Properties

Compound Name2-propanoyloxydocosanoic acid
PubChem CID88852878
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name2-propanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(OC(=O)CC)C(=O)O
InChIInChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25(27)28)29-24(26)4-2/h23H,3-22H2,1-2H3,(H,27,28)
InChIKeyLOWKAPOAYDKKLR-UHFFFAOYSA-N
XLogP7.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.82
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-propanoyloxydocosanoic acid?
The IUPAC name of 2-propanoyloxydocosanoic acid (CID 88852878) is 2-propanoyloxydocosanoic acid.
What is the SMILES notation for 2-propanoyloxydocosanoic acid?
The canonical SMILES for 2-propanoyloxydocosanoic acid is CCCCCCCCCCCCCCCCCCCCC(OC(=O)CC)C(=O)O.
What is the InChIKey of 2-propanoyloxydocosanoic acid?
The InChIKey is LOWKAPOAYDKKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25(27)28)29-24(26)4-2/h23H,3-22H2,1-2H3,(H,27,28).
What are the key properties of 2-propanoyloxydocosanoic acid?
2-propanoyloxydocosanoic acid has a molecular weight of 412.66 g/mol, XLogP of 7.82, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxydocosanoic acid is sourced from PubChem (CID 88852878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).