7-chloroperoxyheptanoic acid

C7H13ClO4 — CID 142431695

IUPAC7-chloroperoxyheptanoic acid
SMILESO=C(O)CCCCCCOOCl
InChIInChI=1S/C7H13ClO4/c8-12-11-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
InChIKeyWBIQZYZEIYXBRC-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.12
Rot. Bonds8

About 7-chloroperoxyheptanoic acid

7-chloroperoxyheptanoic acid (PubChem CID 142431695) has the molecular formula C7H13ClO4 and a molecular weight of 196.63 g/mol. Its IUPAC name is 7-chloroperoxyheptanoic acid.

Molecular Properties

Compound Name7-chloroperoxyheptanoic acid
PubChem CID142431695
Molecular FormulaC7H13ClO4
Molecular Weight196.63 g/mol
Exact Mass196.05
IUPAC Name7-chloroperoxyheptanoic acid
SMILESO=C(O)CCCCCCOOCl
InChIInChI=1S/C7H13ClO4/c8-12-11-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
InChIKeyWBIQZYZEIYXBRC-UHFFFAOYSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.12
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-methylperoxyheptanoic acid
CID 156663911
λ2-plumbane;octanedioic acid
CID 173344232
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
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 7-chloroperoxyheptanoic acid?
The IUPAC name of 7-chloroperoxyheptanoic acid (CID 142431695) is 7-chloroperoxyheptanoic acid.
What is the SMILES notation for 7-chloroperoxyheptanoic acid?
The canonical SMILES for 7-chloroperoxyheptanoic acid is O=C(O)CCCCCCOOCl.
What is the InChIKey of 7-chloroperoxyheptanoic acid?
The InChIKey is WBIQZYZEIYXBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO4/c8-12-11-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10).
What are the key properties of 7-chloroperoxyheptanoic acid?
7-chloroperoxyheptanoic acid has a molecular weight of 196.63 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloroperoxyheptanoic acid is sourced from PubChem (CID 142431695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).