2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid

C9H16O7 — CID 21133605

IUPAC2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid
SMILESCC(=O)C(OO)C(C)C(C)C(OO)C(=O)O
InChIInChI=1S/C9H16O7/c1-4(7(15-13)6(3)10)5(2)8(16-14)9(11)12/h4-5,7-8,13-14H,1-3H3,(H,11,12)
InChIKeyGCSYMNAABIRTSN-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.65
Rot. Bonds7

About 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid

2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid (PubChem CID 21133605) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid.

Molecular Properties

Compound Name2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid
PubChem CID21133605
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid
SMILESCC(=O)C(OO)C(C)C(C)C(OO)C(=O)O
InChIInChI=1S/C9H16O7/c1-4(7(15-13)6(3)10)5(2)8(16-14)9(11)12/h4-5,7-8,13-14H,1-3H3,(H,11,12)
InChIKeyGCSYMNAABIRTSN-UHFFFAOYSA-N
XLogP0.65
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid?
The IUPAC name of 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid (CID 21133605) is 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid.
What is the SMILES notation for 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid?
The canonical SMILES for 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid is CC(=O)C(OO)C(C)C(C)C(OO)C(=O)O.
What is the InChIKey of 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid?
The InChIKey is GCSYMNAABIRTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O7/c1-4(7(15-13)6(3)10)5(2)8(16-14)9(11)12/h4-5,7-8,13-14H,1-3H3,(H,11,12).
What are the key properties of 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid?
2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid has a molecular weight of 236.22 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroperoxy-3,4-dimethyl-6-oxoheptanoic acid is sourced from PubChem (CID 21133605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).