9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid

C18H30O9 — CID 156540540

IUPAC9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)OOOC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O9/c19-15(20)11-7-3-1-5-9-13-17(23)25-27-26-18(24)14-10-6-2-4-8-12-16(21)22/h1-14H2,(H,19,20)(H,21,22)
InChIKeyNVBAJKVNBDXQLU-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.55
Rot. Bonds18

About 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid

9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid (PubChem CID 156540540) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid.

Molecular Properties

Compound Name9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid
PubChem CID156540540
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid
SMILESO=C(O)CCCCCCCC(=O)OOOC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O9/c19-15(20)11-7-3-1-5-9-13-17(23)25-27-26-18(24)14-10-6-2-4-8-12-16(21)22/h1-14H2,(H,19,20)(H,21,22)
InChIKeyNVBAJKVNBDXQLU-UHFFFAOYSA-N
XLogP3.55
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-carboxyperoxy-6-oxohexanoic acid
CID 139916603
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
undecanoyloxy undecaneperoxoate
CID 88844001
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid?
The IUPAC name of 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid (CID 156540540) is 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid.
What is the SMILES notation for 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid?
The canonical SMILES for 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid is O=C(O)CCCCCCCC(=O)OOOC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid?
The InChIKey is NVBAJKVNBDXQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O9/c19-15(20)11-7-3-1-5-9-13-17(23)25-27-26-18(24)14-10-6-2-4-8-12-16(21)22/h1-14H2,(H,19,20)(H,21,22).
What are the key properties of 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid?
9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid has a molecular weight of 390.43 g/mol, XLogP of 3.55, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-carboxyoctanoyloxyperoxy)-9-oxononanoic acid is sourced from PubChem (CID 156540540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).