2,3-dihydroxypropyl octadecaneperoxoate

C21H42O5 — CID 54140450

IUPAC2,3-dihydroxypropyl octadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OOCC(O)CO
InChIInChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)26-25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
InChIKeyOASIVQPAROZYHE-UHFFFAOYSA-N
MW374.56 g/mol
LogP5.08
Rot. Bonds20

About 2,3-dihydroxypropyl octadecaneperoxoate

2,3-dihydroxypropyl octadecaneperoxoate (PubChem CID 54140450) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecaneperoxoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecaneperoxoate
PubChem CID54140450
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name2,3-dihydroxypropyl octadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OOCC(O)CO
InChIInChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)26-25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
InChIKeyOASIVQPAROZYHE-UHFFFAOYSA-N
XLogP5.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate
CID 87824901
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecaneperoxoate?
The IUPAC name of 2,3-dihydroxypropyl octadecaneperoxoate (CID 54140450) is 2,3-dihydroxypropyl octadecaneperoxoate.
What is the SMILES notation for 2,3-dihydroxypropyl octadecaneperoxoate?
The canonical SMILES for 2,3-dihydroxypropyl octadecaneperoxoate is CCCCCCCCCCCCCCCCCC(=O)OOCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octadecaneperoxoate?
The InChIKey is OASIVQPAROZYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)26-25-19-20(23)18-22/h20,22-23H,2-19H2,1H3.
What are the key properties of 2,3-dihydroxypropyl octadecaneperoxoate?
2,3-dihydroxypropyl octadecaneperoxoate has a molecular weight of 374.56 g/mol, XLogP of 5.08, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecaneperoxoate is sourced from PubChem (CID 54140450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).