9-hydroperoxy-9-oxononanoic acid

C9H16O5 — CID 54396666

IUPAC9-hydroperoxy-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)OO
InChIInChI=1S/C9H16O5/c10-8(11)6-4-2-1-3-5-7-9(12)14-13/h13H,1-7H2,(H,10,11)
InChIKeyVKLQEJJMONYGLU-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.82
Rot. Bonds8

About 9-hydroperoxy-9-oxononanoic acid

9-hydroperoxy-9-oxononanoic acid (PubChem CID 54396666) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 9-hydroperoxy-9-oxononanoic acid.

Molecular Properties

Compound Name9-hydroperoxy-9-oxononanoic acid
PubChem CID54396666
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name9-hydroperoxy-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)OO
InChIInChI=1S/C9H16O5/c10-8(11)6-4-2-1-3-5-7-9(12)14-13/h13H,1-7H2,(H,10,11)
InChIKeyVKLQEJJMONYGLU-UHFFFAOYSA-N
XLogP1.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

16-hydroperoxy-16-oxohexadecanoic acid
CID 141025407
alumane;hexanediperoxoic acid
CID 173462864
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 9-hydroperoxy-9-oxononanoic acid?
The IUPAC name of 9-hydroperoxy-9-oxononanoic acid (CID 54396666) is 9-hydroperoxy-9-oxononanoic acid.
What is the SMILES notation for 9-hydroperoxy-9-oxononanoic acid?
The canonical SMILES for 9-hydroperoxy-9-oxononanoic acid is O=C(O)CCCCCCCC(=O)OO.
What is the InChIKey of 9-hydroperoxy-9-oxononanoic acid?
The InChIKey is VKLQEJJMONYGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c10-8(11)6-4-2-1-3-5-7-9(12)14-13/h13H,1-7H2,(H,10,11).
What are the key properties of 9-hydroperoxy-9-oxononanoic acid?
9-hydroperoxy-9-oxononanoic acid has a molecular weight of 204.22 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroperoxy-9-oxononanoic acid is sourced from PubChem (CID 54396666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).