2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate

C21H40O6 — CID 21117739

IUPAC2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20(25)27-21(26)19(24)17-22/h18-19,22-24H,2-17H2,1H3
InChIKeyPRFBLXBOXGDJLK-UHFFFAOYSA-N
MW388.55 g/mol
LogP3.64
Rot. Bonds18

About 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate

2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate (PubChem CID 21117739) has the molecular formula C21H40O6 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate
PubChem CID21117739
Molecular FormulaC21H40O6
Molecular Weight388.55 g/mol
Exact Mass388.28
IUPAC Name2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20(25)27-21(26)19(24)17-22/h18-19,22-24H,2-17H2,1H3
InChIKeyPRFBLXBOXGDJLK-UHFFFAOYSA-N
XLogP3.64
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-hydroxyoctadecanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate (CID 21117739) is 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)C(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate?
The InChIKey is PRFBLXBOXGDJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20(25)27-21(26)19(24)17-22/h18-19,22-24H,2-17H2,1H3.
What are the key properties of 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate?
2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate has a molecular weight of 388.55 g/mol, XLogP of 3.64, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2-hydroxyoctadecanoate is sourced from PubChem (CID 21117739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).