2,3-dihydroxypropyl icosanoate

C23H46O4 — CID 3246944

IUPAC2,3-dihydroxypropyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3
InChIKeyUMEKPPOFCOUEDT-UHFFFAOYSA-N
MW386.62 g/mol
LogP5.92
Rot. Bonds21

About 2,3-dihydroxypropyl icosanoate

2,3-dihydroxypropyl icosanoate (PubChem CID 3246944) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2,3-dihydroxypropyl icosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl icosanoate
PubChem CID3246944
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name2,3-dihydroxypropyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3
InChIKeyUMEKPPOFCOUEDT-UHFFFAOYSA-N
XLogP5.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.92
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 icosanoate?
The IUPAC name of 2,3-dihydroxypropyl icosanoate (CID 3246944) is 2,3-dihydroxypropyl icosanoate.
What is the SMILES notation for 2,3-dihydroxypropyl icosanoate?
The canonical SMILES for 2,3-dihydroxypropyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl icosanoate?
The InChIKey is UMEKPPOFCOUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3.
What are the key properties of 2,3-dihydroxypropyl icosanoate?
2,3-dihydroxypropyl icosanoate has a molecular weight of 386.62 g/mol, XLogP of 5.92, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl icosanoate is sourced from PubChem (CID 3246944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).