20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate

C42H84O8 — CID 160672733

IUPAC20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.O=C(O)CCCCCCCCCCCCCCCCCCC(O)CO
InChIInChI=1S/2C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;22-19-20(23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25/h20,22-23H,2-19H2,1H3;20,22-23H,1-19H2,(H,24,25)
InChIKeyRNDIQJSQIUHMNN-UHFFFAOYSA-N
MW717.13 g/mol
LogP10.59
Rot. Bonds39

About 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate

20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate (PubChem CID 160672733) has the molecular formula C42H84O8 and a molecular weight of 717.13 g/mol. Its IUPAC name is 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate.

Molecular Properties

Compound Name20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
PubChem CID160672733
Molecular FormulaC42H84O8
Molecular Weight717.13 g/mol
Exact Mass716.62
IUPAC Name20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.O=C(O)CCCCCCCCCCCCCCCCCCC(O)CO
InChIInChI=1S/2C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;22-19-20(23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25/h20,22-23H,2-19H2,1H3;20,22-23H,1-19H2,(H,24,25)
InChIKeyRNDIQJSQIUHMNN-UHFFFAOYSA-N
XLogP10.59
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.13
LogP ≤ 510.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
CID 88538294
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425

Frequently Asked Questions

What is the IUPAC name of 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate?
The IUPAC name of 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate (CID 160672733) is 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate.
What is the SMILES notation for 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate?
The canonical SMILES for 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.O=C(O)CCCCCCCCCCCCCCCCCCC(O)CO.
What is the InChIKey of 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate?
The InChIKey is RNDIQJSQIUHMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;22-19-20(23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25/h20,22-23H,2-19H2,1H3;20,22-23H,1-19H2,(H,24,25).
What are the key properties of 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate?
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate has a molecular weight of 717.13 g/mol, XLogP of 10.59, 39 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate is sourced from PubChem (CID 160672733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).