3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid

C21H44O7 — CID 87746572

IUPAC3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)O.OCC(O)COO
InChIInChI=1S/C18H36O3.C3H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;4-1-3(5)2-7-6/h17,19H,2-16H2,1H3,(H,20,21);3-6H,1-2H2
InChIKeyWGPQKCLZAMCSIM-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.13
Rot. Bonds19

About 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid

3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid (PubChem CID 87746572) has the molecular formula C21H44O7 and a molecular weight of 408.58 g/mol. Its IUPAC name is 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid
PubChem CID87746572
Molecular FormulaC21H44O7
Molecular Weight408.58 g/mol
Exact Mass408.31
IUPAC Name3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)O.OCC(O)COO
InChIInChI=1S/C18H36O3.C3H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;4-1-3(5)2-7-6/h17,19H,2-16H2,1H3,(H,20,21);3-6H,1-2H2
InChIKeyWGPQKCLZAMCSIM-UHFFFAOYSA-N
XLogP4.13
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
CID 88633395
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid
CID 53470723
2-hydroxyoctadecanoic acid;propane-1,2-diol
CID 87070694
hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 131718041
2-hydroxytetradecanoic acid;titanium
CID 174290276
2-hydroxyheptanoic acid
CID 2750949
sodium;hydride;2-hydroxynonanoic acid
CID 175073840
carbonic acid;octane-1,2-diol
CID 87196944

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid?
The IUPAC name of 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid (CID 87746572) is 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid.
What is the SMILES notation for 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid?
The canonical SMILES for 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid is CCCCCCCCCCCCCCCCC(O)C(=O)O.OCC(O)COO.
What is the InChIKey of 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid?
The InChIKey is WGPQKCLZAMCSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C3H8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;4-1-3(5)2-7-6/h17,19H,2-16H2,1H3,(H,20,21);3-6H,1-2H2.
What are the key properties of 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid?
3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid has a molecular weight of 408.58 g/mol, XLogP of 4.13, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid is sourced from PubChem (CID 87746572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).