7-(trioxidanyl)heptanoic acid

C7H14O5 — CID 150083472

IUPAC7-(trioxidanyl)heptanoic acid
SMILESO=C(O)CCCCCCOOO
InChIInChI=1S/C7H14O5/c8-7(9)5-3-1-2-4-6-11-12-10/h10H,1-6H2,(H,8,9)
InChIKeyDRSXOHPLMJMZBU-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.44
Rot. Bonds8

About 7-(trioxidanyl)heptanoic acid

7-(trioxidanyl)heptanoic acid (PubChem CID 150083472) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 7-(trioxidanyl)heptanoic acid.

Molecular Properties

Compound Name7-(trioxidanyl)heptanoic acid
PubChem CID150083472
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name7-(trioxidanyl)heptanoic acid
SMILESO=C(O)CCCCCCOOO
InChIInChI=1S/C7H14O5/c8-7(9)5-3-1-2-4-6-11-12-10/h10H,1-6H2,(H,8,9)
InChIKeyDRSXOHPLMJMZBU-UHFFFAOYSA-N
XLogP1.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.44
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

8-hydroperoxyoctanoic acid
CID 91550474
7-chloroperoxyheptanoic acid
CID 142431695
7-methylperoxyheptanoic acid
CID 156663911
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
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
triacontanedioic acid
CID 5322010

Frequently Asked Questions

What is the IUPAC name of 7-(trioxidanyl)heptanoic acid?
The IUPAC name of 7-(trioxidanyl)heptanoic acid (CID 150083472) is 7-(trioxidanyl)heptanoic acid.
What is the SMILES notation for 7-(trioxidanyl)heptanoic acid?
The canonical SMILES for 7-(trioxidanyl)heptanoic acid is O=C(O)CCCCCCOOO.
What is the InChIKey of 7-(trioxidanyl)heptanoic acid?
The InChIKey is DRSXOHPLMJMZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c8-7(9)5-3-1-2-4-6-11-12-10/h10H,1-6H2,(H,8,9).
What are the key properties of 7-(trioxidanyl)heptanoic acid?
7-(trioxidanyl)heptanoic acid has a molecular weight of 178.18 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trioxidanyl)heptanoic acid is sourced from PubChem (CID 150083472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).