5-methyl-2-propan-2-ylhexaneperoxoic acid

C10H20O3 — CID 175397623

IUPAC5-methyl-2-propan-2-ylhexaneperoxoic acid
SMILESCC(C)CCC(C(=O)OO)C(C)C
InChIInChI=1S/C10H20O3/c1-7(2)5-6-9(8(3)4)10(11)13-12/h7-9,12H,5-6H2,1-4H3
InChIKeyZYKBQOXTLRXWAN-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.71
Rot. Bonds5

About 5-methyl-2-propan-2-ylhexaneperoxoic acid

5-methyl-2-propan-2-ylhexaneperoxoic acid (PubChem CID 175397623) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylhexaneperoxoic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylhexaneperoxoic acid
PubChem CID175397623
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name5-methyl-2-propan-2-ylhexaneperoxoic acid
SMILESCC(C)CCC(C(=O)OO)C(C)C
InChIInChI=1S/C10H20O3/c1-7(2)5-6-9(8(3)4)10(11)13-12/h7-9,12H,5-6H2,1-4H3
InChIKeyZYKBQOXTLRXWAN-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-methyl-2-propan-2-ylhexaneperoxoic acid?
The IUPAC name of 5-methyl-2-propan-2-ylhexaneperoxoic acid (CID 175397623) is 5-methyl-2-propan-2-ylhexaneperoxoic acid.
What is the SMILES notation for 5-methyl-2-propan-2-ylhexaneperoxoic acid?
The canonical SMILES for 5-methyl-2-propan-2-ylhexaneperoxoic acid is CC(C)CCC(C(=O)OO)C(C)C.
What is the InChIKey of 5-methyl-2-propan-2-ylhexaneperoxoic acid?
The InChIKey is ZYKBQOXTLRXWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-7(2)5-6-9(8(3)4)10(11)13-12/h7-9,12H,5-6H2,1-4H3.
What are the key properties of 5-methyl-2-propan-2-ylhexaneperoxoic acid?
5-methyl-2-propan-2-ylhexaneperoxoic acid has a molecular weight of 188.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylhexaneperoxoic acid is sourced from PubChem (CID 175397623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).