28-hydroperoxyoctacosan-13-ol

C28H58O3 — CID 150235554

IUPAC28-hydroperoxyoctacosan-13-ol
SMILESCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCOO
InChIInChI=1S/C28H58O3/c1-2-3-4-5-6-7-13-16-19-22-25-28(29)26-23-20-17-14-11-9-8-10-12-15-18-21-24-27-31-30/h28-30H,2-27H2,1H3
InChIKeyFWKVVGHZBWCYDZ-UHFFFAOYSA-N
MW442.77 g/mol
LogP9.61
Rot. Bonds27

About 28-hydroperoxyoctacosan-13-ol

28-hydroperoxyoctacosan-13-ol (PubChem CID 150235554) has the molecular formula C28H58O3 and a molecular weight of 442.77 g/mol. Its IUPAC name is 28-hydroperoxyoctacosan-13-ol.

Molecular Properties

Compound Name28-hydroperoxyoctacosan-13-ol
PubChem CID150235554
Molecular FormulaC28H58O3
Molecular Weight442.77 g/mol
Exact Mass442.44
IUPAC Name28-hydroperoxyoctacosan-13-ol
SMILESCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCOO
InChIInChI=1S/C28H58O3/c1-2-3-4-5-6-7-13-16-19-22-25-28(29)26-23-20-17-14-11-9-8-10-12-15-18-21-24-27-31-30/h28-30H,2-27H2,1H3
InChIKeyFWKVVGHZBWCYDZ-UHFFFAOYSA-N
XLogP9.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
icosan-9-ol
CID 11983377
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437
1-hydroperoxyheptadecane
CID 123893325
tritetracontan-5-ol
CID 162898528
icosane-5,11-diol
CID 170722582

Frequently Asked Questions

What is the IUPAC name of 28-hydroperoxyoctacosan-13-ol?
The IUPAC name of 28-hydroperoxyoctacosan-13-ol (CID 150235554) is 28-hydroperoxyoctacosan-13-ol.
What is the SMILES notation for 28-hydroperoxyoctacosan-13-ol?
The canonical SMILES for 28-hydroperoxyoctacosan-13-ol is CCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCOO.
What is the InChIKey of 28-hydroperoxyoctacosan-13-ol?
The InChIKey is FWKVVGHZBWCYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O3/c1-2-3-4-5-6-7-13-16-19-22-25-28(29)26-23-20-17-14-11-9-8-10-12-15-18-21-24-27-31-30/h28-30H,2-27H2,1H3.
What are the key properties of 28-hydroperoxyoctacosan-13-ol?
28-hydroperoxyoctacosan-13-ol has a molecular weight of 442.77 g/mol, XLogP of 9.61, 27 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-hydroperoxyoctacosan-13-ol is sourced from PubChem (CID 150235554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).