3-oxohept-6-eneperoxoic acid

C7H10O4 — CID 22070798

IUPAC3-oxohept-6-eneperoxoic acid
SMILESC=CCCC(=O)CC(=O)OO
InChIInChI=1S/C7H10O4/c1-2-3-4-6(8)5-7(9)11-10/h2,10H,1,3-5H2
InChIKeyHNMIDGGRLTXUCF-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.93
Rot. Bonds5

About 3-oxohept-6-eneperoxoic acid

3-oxohept-6-eneperoxoic acid (PubChem CID 22070798) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-oxohept-6-eneperoxoic acid.

Molecular Properties

Compound Name3-oxohept-6-eneperoxoic acid
PubChem CID22070798
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-oxohept-6-eneperoxoic acid
SMILESC=CCCC(=O)CC(=O)OO
InChIInChI=1S/C7H10O4/c1-2-3-4-6(8)5-7(9)11-10/h2,10H,1,3-5H2
InChIKeyHNMIDGGRLTXUCF-UHFFFAOYSA-N
XLogP0.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxohept-6-eneperoxoic acid?
The IUPAC name of 3-oxohept-6-eneperoxoic acid (CID 22070798) is 3-oxohept-6-eneperoxoic acid.
What is the SMILES notation for 3-oxohept-6-eneperoxoic acid?
The canonical SMILES for 3-oxohept-6-eneperoxoic acid is C=CCCC(=O)CC(=O)OO.
What is the InChIKey of 3-oxohept-6-eneperoxoic acid?
The InChIKey is HNMIDGGRLTXUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-4-6(8)5-7(9)11-10/h2,10H,1,3-5H2.
What are the key properties of 3-oxohept-6-eneperoxoic acid?
3-oxohept-6-eneperoxoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohept-6-eneperoxoic acid is sourced from PubChem (CID 22070798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).