13-hydroperoxyoctadecanoic acid

C18H36O4 — CID 86209099

IUPAC13-hydroperoxyoctadecanoic acid
SMILESCCCCCC(CCCCCCCCCCCC(=O)O)OO
InChIInChI=1S/C18H36O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20)
InChIKeyGKLPXUMZOPNMLY-UHFFFAOYSA-N
MW316.48 g/mol
LogP5.80
Rot. Bonds17

About 13-hydroperoxyoctadecanoic acid

13-hydroperoxyoctadecanoic acid (PubChem CID 86209099) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 13-hydroperoxyoctadecanoic acid.

Molecular Properties

Compound Name13-hydroperoxyoctadecanoic acid
PubChem CID86209099
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name13-hydroperoxyoctadecanoic acid
SMILESCCCCCC(CCCCCCCCCCCC(=O)O)OO
InChIInChI=1S/C18H36O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20)
InChIKeyGKLPXUMZOPNMLY-UHFFFAOYSA-N
XLogP5.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.80
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

13-methoxyhenicosanoic acid
CID 15389271
12-(trioxidanyl)octadecanoic acid
CID 19862057
6,9,12-trimethoxyoctadecanoic acid
CID 22371562
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
15-octadecanoyloxyheptadecanoic acid
CID 133049342
13-tetradecanoyloxypentadecanoic acid
CID 133048378
6-tetracosanoyloxytetracosanoic acid
CID 133051698
9-heptadecanoyloxytricosanoic acid
CID 138132695
8-heptadecanoyloxypentadecanoic acid
CID 133049074
9-heptanoyloxyheptadecanoic acid
CID 138219104

Frequently Asked Questions

What is the IUPAC name of 13-hydroperoxyoctadecanoic acid?
The IUPAC name of 13-hydroperoxyoctadecanoic acid (CID 86209099) is 13-hydroperoxyoctadecanoic acid.
What is the SMILES notation for 13-hydroperoxyoctadecanoic acid?
The canonical SMILES for 13-hydroperoxyoctadecanoic acid is CCCCCC(CCCCCCCCCCCC(=O)O)OO.
What is the InChIKey of 13-hydroperoxyoctadecanoic acid?
The InChIKey is GKLPXUMZOPNMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20).
What are the key properties of 13-hydroperoxyoctadecanoic acid?
13-hydroperoxyoctadecanoic acid has a molecular weight of 316.48 g/mol, XLogP of 5.80, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroperoxyoctadecanoic acid is sourced from PubChem (CID 86209099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).