1-butylperoxybutane;4,4-dimethylpentanoic acid

C15H32O4 — CID 158602949

IUPAC1-butylperoxybutane;4,4-dimethylpentanoic acid
SMILESCC(C)(C)CCC(=O)O.CCCCOOCCCC
InChIInChI=1S/C8H18O2.C7H14O2/c1-3-5-7-9-10-8-6-4-2;1-7(2,3)5-4-6(8)9/h3-8H2,1-2H3;4-5H2,1-3H3,(H,8,9)
InChIKeyHVWDQJRYOARIKX-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.43
Rot. Bonds9

About 1-butylperoxybutane;4,4-dimethylpentanoic acid

1-butylperoxybutane;4,4-dimethylpentanoic acid (PubChem CID 158602949) has the molecular formula C15H32O4 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-butylperoxybutane;4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name1-butylperoxybutane;4,4-dimethylpentanoic acid
PubChem CID158602949
Molecular FormulaC15H32O4
Molecular Weight276.42 g/mol
Exact Mass276.23
IUPAC Name1-butylperoxybutane;4,4-dimethylpentanoic acid
SMILESCC(C)(C)CCC(=O)O.CCCCOOCCCC
InChIInChI=1S/C8H18O2.C7H14O2/c1-3-5-7-9-10-8-6-4-2;1-7(2,3)5-4-6(8)9/h3-8H2,1-2H3;4-5H2,1-3H3,(H,8,9)
InChIKeyHVWDQJRYOARIKX-UHFFFAOYSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
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

butoxy 4,4-dimethylpentaneperoxoate
CID 87448665
1-butylperoxybutane;hydrogen peroxide
CID 162033267
4-hydroxy-4-methyloctanoic acid
CID 18462846
pentanoic acid;stannane
CID 173249748
5,5-dimethylhexanoic acid;4,4-dimethylpentanoic acid;methane;2-methylpropane
CID 165061333
1-butylperoxybutane
CID 159275797
octadecyl 4,4-dimethylpentanoate
CID 174604601
8-butylperoxy-8-oxooctanoic acid
CID 87528775
2,2-dimethyldodecane-5,8-dione
CID 13333855
4,4-bis[(2-methylpropan-2-yl)oxy]nonanoic acid
CID 87962949
4-butyl-4-methylundecanoic acid
CID 134441249
4-methyl-4-propylheptanoic acid
CID 155199633

Frequently Asked Questions

What is the IUPAC name of 1-butylperoxybutane;4,4-dimethylpentanoic acid?
The IUPAC name of 1-butylperoxybutane;4,4-dimethylpentanoic acid (CID 158602949) is 1-butylperoxybutane;4,4-dimethylpentanoic acid.
What is the SMILES notation for 1-butylperoxybutane;4,4-dimethylpentanoic acid?
The canonical SMILES for 1-butylperoxybutane;4,4-dimethylpentanoic acid is CC(C)(C)CCC(=O)O.CCCCOOCCCC.
What is the InChIKey of 1-butylperoxybutane;4,4-dimethylpentanoic acid?
The InChIKey is HVWDQJRYOARIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C7H14O2/c1-3-5-7-9-10-8-6-4-2;1-7(2,3)5-4-6(8)9/h3-8H2,1-2H3;4-5H2,1-3H3,(H,8,9).
What are the key properties of 1-butylperoxybutane;4,4-dimethylpentanoic acid?
1-butylperoxybutane;4,4-dimethylpentanoic acid has a molecular weight of 276.42 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 1-butylperoxybutane;4,4-dimethylpentanoic acid is sourced from PubChem (CID 158602949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).