2,3-dihydroxypropanoyl octadecanoate

C21H40O5 — CID 23618872

IUPAC2,3-dihydroxypropanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h19,22-23H,2-18H2,1H3
InChIKeyIAPIPRHFNXUNTL-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.67
Rot. Bonds18

About 2,3-dihydroxypropanoyl octadecanoate

2,3-dihydroxypropanoyl octadecanoate (PubChem CID 23618872) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl octadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl octadecanoate
PubChem CID23618872
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name2,3-dihydroxypropanoyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h19,22-23H,2-18H2,1H3
InChIKeyIAPIPRHFNXUNTL-UHFFFAOYSA-N
XLogP4.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl octadecanoate?
The IUPAC name of 2,3-dihydroxypropanoyl octadecanoate (CID 23618872) is 2,3-dihydroxypropanoyl octadecanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl octadecanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl octadecanoate?
The InChIKey is IAPIPRHFNXUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h19,22-23H,2-18H2,1H3.
What are the key properties of 2,3-dihydroxypropanoyl octadecanoate?
2,3-dihydroxypropanoyl octadecanoate has a molecular weight of 372.55 g/mol, XLogP of 4.67, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl octadecanoate is sourced from PubChem (CID 23618872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).