2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid

C18H36O3 — CID 172733047

IUPAC2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid
SMILESCC(C)(C)CCCCC(C(=O)OO)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36O3/c1-15(2,3)12-10-11-13-18(14(19)21-20,16(4,5)6)17(7,8)9/h20H,10-13H2,1-9H3
InChIKeyIBAWXRKVJQQUFG-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.69
Rot. Bonds5

About 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid

2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid (PubChem CID 172733047) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid.

Molecular Properties

Compound Name2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid
PubChem CID172733047
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid
SMILESCC(C)(C)CCCCC(C(=O)OO)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H36O3/c1-15(2,3)12-10-11-13-18(14(19)21-20,16(4,5)6)17(7,8)9/h20H,10-13H2,1-9H3
InChIKeyIBAWXRKVJQQUFG-UHFFFAOYSA-N
XLogP5.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,2-bis(2,4,4-trimethylpentan-2-yl)hexanediperoxoic acid
CID 18172288
bis(2,2,7,7-tetramethyloctanoyloxy)alumanyl 2,2,7,7-tetramethyloctanoate
CID 141473341
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
methyl 6,6-dimethylheptanoate
CID 20777196
6,6-dimethylheptyl hydrogen carbonate
CID 129150337
bromo 6,6-dimethylheptanoate
CID 174457902
15,15-dimethylhexadecan-2-one
CID 19021221
CID 162111833
CID 162111833
amino 7,7-dimethyloctanoate
CID 156697995
sulfuric acid;2,2,6,6-tetramethylheptane
CID 175200152
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990

Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid?
The IUPAC name of 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid (CID 172733047) is 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid.
What is the SMILES notation for 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid?
The canonical SMILES for 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid is CC(C)(C)CCCCC(C(=O)OO)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid?
The InChIKey is IBAWXRKVJQQUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-15(2,3)12-10-11-13-18(14(19)21-20,16(4,5)6)17(7,8)9/h20H,10-13H2,1-9H3.
What are the key properties of 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid?
2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid has a molecular weight of 300.48 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butyl-7,7-dimethyloctaneperoxoic acid is sourced from PubChem (CID 172733047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).