butanoic acid;2-tert-butylperoxybutanoic acid

C12H24O6 — CID 174997336

IUPACbutanoic acid;2-tert-butylperoxybutanoic acid
SMILESCCC(OOC(C)(C)C)C(=O)O.CCCC(=O)O
InChIInChI=1S/C8H16O4.C4H8O2/c1-5-6(7(9)10)11-12-8(2,3)4;1-2-3-4(5)6/h6H,5H2,1-4H3,(H,9,10);2-3H2,1H3,(H,5,6)
InChIKeyKTTOXUWMUUTDTP-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.47
Rot. Bonds6

About butanoic acid;2-tert-butylperoxybutanoic acid

butanoic acid;2-tert-butylperoxybutanoic acid (PubChem CID 174997336) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is butanoic acid;2-tert-butylperoxybutanoic acid.

Molecular Properties

Compound Namebutanoic acid;2-tert-butylperoxybutanoic acid
PubChem CID174997336
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Namebutanoic acid;2-tert-butylperoxybutanoic acid
SMILESCCC(OOC(C)(C)C)C(=O)O.CCCC(=O)O
InChIInChI=1S/C8H16O4.C4H8O2/c1-5-6(7(9)10)11-12-8(2,3)4;1-2-3-4(5)6/h6H,5H2,1-4H3,(H,9,10);2-3H2,1H3,(H,5,6)
InChIKeyKTTOXUWMUUTDTP-UHFFFAOYSA-N
XLogP2.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylperoxy-3-hydroxypropanoic acid
CID 88805626
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
butanoic acid;2-methylpropanoic acid
CID 87150327
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;praseodymium
CID 88777452
azane;butanoic acid
CID 175057491
butanoic acid;mercury
CID 87059277
butanoic acid;zirconium
CID 87090666

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-tert-butylperoxybutanoic acid?
The IUPAC name of butanoic acid;2-tert-butylperoxybutanoic acid (CID 174997336) is butanoic acid;2-tert-butylperoxybutanoic acid.
What is the SMILES notation for butanoic acid;2-tert-butylperoxybutanoic acid?
The canonical SMILES for butanoic acid;2-tert-butylperoxybutanoic acid is CCC(OOC(C)(C)C)C(=O)O.CCCC(=O)O.
What is the InChIKey of butanoic acid;2-tert-butylperoxybutanoic acid?
The InChIKey is KTTOXUWMUUTDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.C4H8O2/c1-5-6(7(9)10)11-12-8(2,3)4;1-2-3-4(5)6/h6H,5H2,1-4H3,(H,9,10);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-tert-butylperoxybutanoic acid?
butanoic acid;2-tert-butylperoxybutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-tert-butylperoxybutanoic acid is sourced from PubChem (CID 174997336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).