butyl 2-hydroperoxy-2-methylpropanoate

C8H16O4 — CID 71381107

IUPACbutyl 2-hydroperoxy-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)OO
InChIInChI=1S/C8H16O4/c1-4-5-6-11-7(9)8(2,3)12-10/h10H,4-6H2,1-3H3
InChIKeyAUGLMXWWSAFBDQ-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.60
Rot. Bonds5

About butyl 2-hydroperoxy-2-methylpropanoate

butyl 2-hydroperoxy-2-methylpropanoate (PubChem CID 71381107) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is butyl 2-hydroperoxy-2-methylpropanoate.

Molecular Properties

Compound Namebutyl 2-hydroperoxy-2-methylpropanoate
PubChem CID71381107
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namebutyl 2-hydroperoxy-2-methylpropanoate
SMILESCCCCOC(=O)C(C)(C)OO
InChIInChI=1S/C8H16O4/c1-4-5-6-11-7(9)8(2,3)12-10/h10H,4-6H2,1-3H3
InChIKeyAUGLMXWWSAFBDQ-UHFFFAOYSA-N
XLogP1.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
CID 174791843
butyl 2-methyl-2-propanoyloxypropanoate
CID 153381899
butyl 2-iodo-2-methylpropanoate
CID 87865989
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroperoxy-2-methylpropanoate?
The IUPAC name of butyl 2-hydroperoxy-2-methylpropanoate (CID 71381107) is butyl 2-hydroperoxy-2-methylpropanoate.
What is the SMILES notation for butyl 2-hydroperoxy-2-methylpropanoate?
The canonical SMILES for butyl 2-hydroperoxy-2-methylpropanoate is CCCCOC(=O)C(C)(C)OO.
What is the InChIKey of butyl 2-hydroperoxy-2-methylpropanoate?
The InChIKey is AUGLMXWWSAFBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-4-5-6-11-7(9)8(2,3)12-10/h10H,4-6H2,1-3H3.
What are the key properties of butyl 2-hydroperoxy-2-methylpropanoate?
butyl 2-hydroperoxy-2-methylpropanoate has a molecular weight of 176.21 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroperoxy-2-methylpropanoate is sourced from PubChem (CID 71381107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).