2-(2-tert-butylperoxypropan-2-yl)pentanoic acid

C12H24O4 — CID 175510137

IUPAC2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)C(C)(C)OOC(C)(C)C
InChIInChI=1S/C12H24O4/c1-7-8-9(10(13)14)12(5,6)16-15-11(2,3)4/h9H,7-8H2,1-6H3,(H,13,14)
InChIKeyGZKSUYVIGANHDM-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.01
Rot. Bonds6

About 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid

2-(2-tert-butylperoxypropan-2-yl)pentanoic acid (PubChem CID 175510137) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
PubChem CID175510137
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)C(C)(C)OOC(C)(C)C
InChIInChI=1S/C12H24O4/c1-7-8-9(10(13)14)12(5,6)16-15-11(2,3)4/h9H,7-8H2,1-6H3,(H,13,14)
InChIKeyGZKSUYVIGANHDM-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.01
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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Related Compounds

2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
CID 88814998
2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid
CID 146295425
2-(trifluoromethyl)pentanoic acid
CID 20539748
3,3-dimethyl-2-propyl-4-silylpentanoic acid
CID 173117669
3-hydroxy-3,6-dimethyl-2-propylheptanoic acid
CID 83042761
2-(2-tert-butylpentanoyloxy)butanoic acid
CID 89119130
5-tert-butylperoxy-2-ethylhexanoic acid
CID 87392667
tert-butyl 2-(2-iodopropan-2-yl)pentanoate
CID 88905157
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-tert-butylperoxy-2-methylpropane;decanoic acid
CID 159975474
2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
3-methyl-2-propylpentanoic acid
CID 54305821

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid?
The IUPAC name of 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid (CID 175510137) is 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid.
What is the SMILES notation for 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid?
The canonical SMILES for 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid is CCCC(C(=O)O)C(C)(C)OOC(C)(C)C.
What is the InChIKey of 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid?
The InChIKey is GZKSUYVIGANHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-7-8-9(10(13)14)12(5,6)16-15-11(2,3)4/h9H,7-8H2,1-6H3,(H,13,14).
What are the key properties of 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid?
2-(2-tert-butylperoxypropan-2-yl)pentanoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylperoxypropan-2-yl)pentanoic acid is sourced from PubChem (CID 175510137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).