8-hydroperoxyoctanoic acid

C8H16O4 — CID 91550474

IUPAC8-hydroperoxyoctanoic acid
SMILESO=C(O)CCCCCCCOO
InChIInChI=1S/C8H16O4/c9-8(10)6-4-2-1-3-5-7-12-11/h11H,1-7H2,(H,9,10)
InChIKeyCAZUPFMKEZOWCD-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.90
Rot. Bonds8

About 8-hydroperoxyoctanoic acid

8-hydroperoxyoctanoic acid (PubChem CID 91550474) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 8-hydroperoxyoctanoic acid.

Molecular Properties

Compound Name8-hydroperoxyoctanoic acid
PubChem CID91550474
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name8-hydroperoxyoctanoic acid
SMILESO=C(O)CCCCCCCOO
InChIInChI=1S/C8H16O4/c9-8(10)6-4-2-1-3-5-7-12-11/h11H,1-7H2,(H,9,10)
InChIKeyCAZUPFMKEZOWCD-UHFFFAOYSA-N
XLogP1.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.90
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

butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
7-(trioxidanyl)heptanoic acid
CID 150083472
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
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
9-hydroperoxy-9-oxononanoic acid
CID 54396666

Frequently Asked Questions

What is the IUPAC name of 8-hydroperoxyoctanoic acid?
The IUPAC name of 8-hydroperoxyoctanoic acid (CID 91550474) is 8-hydroperoxyoctanoic acid.
What is the SMILES notation for 8-hydroperoxyoctanoic acid?
The canonical SMILES for 8-hydroperoxyoctanoic acid is O=C(O)CCCCCCCOO.
What is the InChIKey of 8-hydroperoxyoctanoic acid?
The InChIKey is CAZUPFMKEZOWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c9-8(10)6-4-2-1-3-5-7-12-11/h11H,1-7H2,(H,9,10).
What are the key properties of 8-hydroperoxyoctanoic acid?
8-hydroperoxyoctanoic acid has a molecular weight of 176.21 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroperoxyoctanoic acid is sourced from PubChem (CID 91550474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).