2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid

C16H32O4 — CID 118618876

IUPAC2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid
SMILESCCCCOOC(C(=O)O)(C(C)(C)C)C(C)(C)CCC
InChIInChI=1S/C16H32O4/c1-8-10-12-19-20-16(13(17)18,14(3,4)5)15(6,7)11-9-2/h8-12H2,1-7H3,(H,17,18)
InChIKeyLMSALGYYIHJQLP-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.43
Rot. Bonds9

About 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid

2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid (PubChem CID 118618876) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid.

Molecular Properties

Compound Name2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid
PubChem CID118618876
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid
SMILESCCCCOOC(C(=O)O)(C(C)(C)C)C(C)(C)CCC
InChIInChI=1S/C16H32O4/c1-8-10-12-19-20-16(13(17)18,14(3,4)5)15(6,7)11-9-2/h8-12H2,1-7H3,(H,17,18)
InChIKeyLMSALGYYIHJQLP-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.43
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

1-butylperoxybutane;4,4-dimethylpentanoic acid
CID 158602949
4-[2-(2-butoxyethoxy)ethoxy]-2,2-dimethylbutanoic acid
CID 104565005
3,3-bis(butylperoxy)-2-ethylbutanoic acid
CID 23200609
1-butylperoxybutane;hydrogen peroxide
CID 162033267
2-butoxy-2-propylpentanoic acid
CID 114989192
1,6-bis(2-methylpentan-2-ylperoxy)hexane;hexane
CID 174921786
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-(butoxycarbonylamino)-2-hydroxypentanoic acid
CID 87889866
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-2,3-dimethylbutanoic acid
CID 104565073
2-(aminomethyl)-4-[2-(2-butoxyethoxy)ethoxy]-2-methylbutanoic acid
CID 106487235
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid
CID 104565072

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid?
The IUPAC name of 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid (CID 118618876) is 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid.
What is the SMILES notation for 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid?
The canonical SMILES for 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid is CCCCOOC(C(=O)O)(C(C)(C)C)C(C)(C)CCC.
What is the InChIKey of 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid?
The InChIKey is LMSALGYYIHJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-8-10-12-19-20-16(13(17)18,14(3,4)5)15(6,7)11-9-2/h8-12H2,1-7H3,(H,17,18).
What are the key properties of 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid?
2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid has a molecular weight of 288.43 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-butylperoxy-3,3-dimethylhexanoic acid is sourced from PubChem (CID 118618876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).