(3-hydroperoxy-3-methylbutyl) benzoate

C12H16O4 — CID 11160428

IUPAC(3-hydroperoxy-3-methylbutyl) benzoate
SMILESCC(C)(CCOC(=O)c1ccccc1)OO
InChIInChI=1S/C12H16O4/c1-12(2,16-14)8-9-15-11(13)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
InChIKeyGVPGYCXQJTUPAS-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.50
Rot. Bonds5

About (3-hydroperoxy-3-methylbutyl) benzoate

(3-hydroperoxy-3-methylbutyl) benzoate (PubChem CID 11160428) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3-hydroperoxy-3-methylbutyl) benzoate.

Molecular Properties

Compound Name(3-hydroperoxy-3-methylbutyl) benzoate
PubChem CID11160428
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3-hydroperoxy-3-methylbutyl) benzoate
SMILESCC(C)(CCOC(=O)c1ccccc1)OO
InChIInChI=1S/C12H16O4/c1-12(2,16-14)8-9-15-11(13)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
InChIKeyGVPGYCXQJTUPAS-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
4,4-dimethylpentyl benzoate
CID 138733970
(3,5-dihydroxy-3-methylpentyl) benzoate
CID 67520822
(5-bromo-3-hydroxy-3-methylpentyl) benzoate
CID 67520597
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
azane;2-methoxyethyl benzoate
CID 174560204
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
3-oxobutyl benzoate
CID 10899468
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of (3-hydroperoxy-3-methylbutyl) benzoate?
The IUPAC name of (3-hydroperoxy-3-methylbutyl) benzoate (CID 11160428) is (3-hydroperoxy-3-methylbutyl) benzoate.
What is the SMILES notation for (3-hydroperoxy-3-methylbutyl) benzoate?
The canonical SMILES for (3-hydroperoxy-3-methylbutyl) benzoate is CC(C)(CCOC(=O)c1ccccc1)OO.
What is the InChIKey of (3-hydroperoxy-3-methylbutyl) benzoate?
The InChIKey is GVPGYCXQJTUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(2,16-14)8-9-15-11(13)10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3.
What are the key properties of (3-hydroperoxy-3-methylbutyl) benzoate?
(3-hydroperoxy-3-methylbutyl) benzoate has a molecular weight of 224.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroperoxy-3-methylbutyl) benzoate is sourced from PubChem (CID 11160428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).