2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate

C21H42O6 — CID 54115232

IUPAC2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)(O)C(=O)OCC(O)CO
InChIInChI=1S/C21H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25,26)20(24)27-18-19(23)17-22/h19,22-23,25-26H,2-18H2,1H3
InChIKeyNJWOORNSRKNXJS-UHFFFAOYSA-N
MW390.56 g/mol
LogP3.44
Rot. Bonds19

About 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate

2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate (PubChem CID 54115232) has the molecular formula C21H42O6 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate
PubChem CID54115232
Molecular FormulaC21H42O6
Molecular Weight390.56 g/mol
Exact Mass390.30
IUPAC Name2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)(O)C(=O)OCC(O)CO
InChIInChI=1S/C21H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25,26)20(24)27-18-19(23)17-22/h19,22-23,25-26H,2-18H2,1H3
InChIKeyNJWOORNSRKNXJS-UHFFFAOYSA-N
XLogP3.44
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate (CID 54115232) is 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)(O)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate?
The InChIKey is NJWOORNSRKNXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25,26)20(24)27-18-19(23)17-22/h19,22-23,25-26H,2-18H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate?
2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate has a molecular weight of 390.56 g/mol, XLogP of 3.44, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate is sourced from PubChem (CID 54115232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).