2,3-dihydroxypropyl docosanoate

C25H50O4 — CID 5362585

IUPAC2,3-dihydroxypropyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3
InChIKeyOKMWKBLSFKFYGZ-UHFFFAOYSA-N
MW414.67 g/mol
LogP6.70
Rot. Bonds23

About 2,3-dihydroxypropyl docosanoate

2,3-dihydroxypropyl docosanoate (PubChem CID 5362585) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,3-dihydroxypropyl docosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl docosanoate
PubChem CID5362585
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name2,3-dihydroxypropyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3
InChIKeyOKMWKBLSFKFYGZ-UHFFFAOYSA-N
XLogP6.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,3-dihydroxypropyl docosanoate?
The IUPAC name of 2,3-dihydroxypropyl docosanoate (CID 5362585) is 2,3-dihydroxypropyl docosanoate.
What is the SMILES notation for 2,3-dihydroxypropyl docosanoate?
The canonical SMILES for 2,3-dihydroxypropyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl docosanoate?
The InChIKey is OKMWKBLSFKFYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3.
What are the key properties of 2,3-dihydroxypropyl docosanoate?
2,3-dihydroxypropyl docosanoate has a molecular weight of 414.67 g/mol, XLogP of 6.70, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl docosanoate is sourced from PubChem (CID 5362585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).