2,3-dihydroxypropanoyl icosanoate

C23H44O5 — CID 89407188

IUPAC2,3-dihydroxypropanoyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)28-23(27)21(25)20-24/h21,24-25H,2-20H2,1H3
InChIKeyWRLDVKKVHZOQQW-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.45
Rot. Bonds20

About 2,3-dihydroxypropanoyl icosanoate

2,3-dihydroxypropanoyl icosanoate (PubChem CID 89407188) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl icosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl icosanoate
PubChem CID89407188
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name2,3-dihydroxypropanoyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)28-23(27)21(25)20-24/h21,24-25H,2-20H2,1H3
InChIKeyWRLDVKKVHZOQQW-UHFFFAOYSA-N
XLogP5.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropanoyl icosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
CID 155355404
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
CID 174558053
2,3-dihydroxypropanoyl octadecanoate;2,3-dihydroxypropyl (Z)-octadec-9-enoate
CID 88669164
2,3-dihydroxypropanoyl 6-methylheptanoate
CID 140999025
2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
CID 172741871
CID 172741871
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
2-hydroxypropanoyl dodecanoate;zinc
CID 174374656

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl icosanoate?
The IUPAC name of 2,3-dihydroxypropanoyl icosanoate (CID 89407188) is 2,3-dihydroxypropanoyl icosanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl icosanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl icosanoate?
The InChIKey is WRLDVKKVHZOQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)28-23(27)21(25)20-24/h21,24-25H,2-20H2,1H3.
What are the key properties of 2,3-dihydroxypropanoyl icosanoate?
2,3-dihydroxypropanoyl icosanoate has a molecular weight of 400.60 g/mol, XLogP of 5.45, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl icosanoate is sourced from PubChem (CID 89407188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).