2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid

C12H24O6 — CID 21133603

IUPAC2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid
SMILESCCC(C)(C)C(OO)C(C)C(C)C(OO)C(=O)O
InChIInChI=1S/C12H24O6/c1-6-12(4,5)10(18-16)8(3)7(2)9(17-15)11(13)14/h7-10,15-16H,6H2,1-5H3,(H,13,14)
InChIKeyKVEPVEHHEFMSBD-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.50
Rot. Bonds8

About 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid

2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid (PubChem CID 21133603) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid.

Molecular Properties

Compound Name2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid
PubChem CID21133603
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid
SMILESCCC(C)(C)C(OO)C(C)C(C)C(OO)C(=O)O
InChIInChI=1S/C12H24O6/c1-6-12(4,5)10(18-16)8(3)7(2)9(17-15)11(13)14/h7-10,15-16H,6H2,1-5H3,(H,13,14)
InChIKeyKVEPVEHHEFMSBD-UHFFFAOYSA-N
XLogP2.50
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3,4,6,6-tetramethyloctanoic acid?
The IUPAC name of 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid (CID 21133603) is 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid.
What is the SMILES notation for 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid?
The canonical SMILES for 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid is CCC(C)(C)C(OO)C(C)C(C)C(OO)C(=O)O.
What is the InChIKey of 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid?
The InChIKey is KVEPVEHHEFMSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O6/c1-6-12(4,5)10(18-16)8(3)7(2)9(17-15)11(13)14/h7-10,15-16H,6H2,1-5H3,(H,13,14).
What are the key properties of 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid?
2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroperoxy-3,4,6,6-tetramethyloctanoic acid is sourced from PubChem (CID 21133603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).