2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid

C17H36O4 — CID 146295425

IUPAC2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid
SMILESCC(C)(C)OOC(C)(C)C.CCCC(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O2.C8H18O2/c1-5-6-7(2)9(3,4)8(10)11;1-7(2,3)9-10-8(4,5)6/h7H,5-6H2,1-4H3,(H,10,11);1-6H3
InChIKeyGEVKHUZEVBOHSR-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.07
Rot. Bonds5

About 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid

2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid (PubChem CID 146295425) has the molecular formula C17H36O4 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid.

Molecular Properties

Compound Name2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid
PubChem CID146295425
Molecular FormulaC17H36O4
Molecular Weight304.47 g/mol
Exact Mass304.26
IUPAC Name2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid
SMILESCC(C)(C)OOC(C)(C)C.CCCC(C)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O2.C8H18O2/c1-5-6-7(2)9(3,4)8(10)11;1-7(2,3)9-10-8(4,5)6/h7H,5-6H2,1-4H3,(H,10,11);1-6H3
InChIKeyGEVKHUZEVBOHSR-UHFFFAOYSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.07
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

silyl 2,2,3-trimethylhexanoate
CID 123494675
azane;2,2,3-trimethylhexanedioic acid
CID 175059163
2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
CID 88814998
2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
CID 175510137
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
N,N,2,2,3-pentamethylhexanamide
CID 20824927
4-methoxy-2,2,3-trimethylbutanoic acid
CID 79426196
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936
2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
4,5,5-trimethylundecan-6-one
CID 173241130

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid?
The IUPAC name of 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid (CID 146295425) is 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid.
What is the SMILES notation for 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid?
The canonical SMILES for 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid is CC(C)(C)OOC(C)(C)C.CCCC(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid?
The InChIKey is GEVKHUZEVBOHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C8H18O2/c1-5-6-7(2)9(3,4)8(10)11;1-7(2,3)9-10-8(4,5)6/h7H,5-6H2,1-4H3,(H,10,11);1-6H3.
What are the key properties of 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid?
2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid has a molecular weight of 304.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-methylpropane;2,2,3-trimethylhexanoic acid is sourced from PubChem (CID 146295425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).