7-methylperoxyheptanoic acid

C8H16O4 — CID 156663911

IUPAC7-methylperoxyheptanoic acid
SMILESCOOCCCCCCC(=O)O
InChIInChI=1S/C8H16O4/c1-11-12-7-5-3-2-4-6-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyWMJGBGSZNDJXPR-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.60
Rot. Bonds8

About 7-methylperoxyheptanoic acid

7-methylperoxyheptanoic acid (PubChem CID 156663911) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 7-methylperoxyheptanoic acid.

Molecular Properties

Compound Name7-methylperoxyheptanoic acid
PubChem CID156663911
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name7-methylperoxyheptanoic acid
SMILESCOOCCCCCCC(=O)O
InChIInChI=1S/C8H16O4/c1-11-12-7-5-3-2-4-6-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyWMJGBGSZNDJXPR-UHFFFAOYSA-N
XLogP1.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

7-(trioxidanyl)heptanoic acid
CID 150083472
7-chloroperoxyheptanoic acid
CID 142431695
methanol;tridecanedioic acid
CID 175511493
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
heptadecanedioic acid
CID 3083765
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of 7-methylperoxyheptanoic acid?
The IUPAC name of 7-methylperoxyheptanoic acid (CID 156663911) is 7-methylperoxyheptanoic acid.
What is the SMILES notation for 7-methylperoxyheptanoic acid?
The canonical SMILES for 7-methylperoxyheptanoic acid is COOCCCCCCC(=O)O.
What is the InChIKey of 7-methylperoxyheptanoic acid?
The InChIKey is WMJGBGSZNDJXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-11-12-7-5-3-2-4-6-8(9)10/h2-7H2,1H3,(H,9,10).
What are the key properties of 7-methylperoxyheptanoic acid?
7-methylperoxyheptanoic acid has a molecular weight of 176.21 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylperoxyheptanoic acid is sourced from PubChem (CID 156663911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).