2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate

C17H24O8 — CID 54011949

IUPAC2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate
SMILESCC(O)CC(C)(C)OOC(=O)c1ccccc1C(=O)OCC(O)CO
InChIInChI=1S/C17H24O8/c1-11(19)8-17(2,3)25-24-16(22)14-7-5-4-6-13(14)15(21)23-10-12(20)9-18/h4-7,11-12,18-20H,8-10H2,1-3H3
InChIKeyKSYZABXMYWEPQF-UHFFFAOYSA-N
MW356.37 g/mol
LogP0.83
Rot. Bonds9

About 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate

2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate (PubChem CID 54011949) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate
PubChem CID54011949
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate
SMILESCC(O)CC(C)(C)OOC(=O)c1ccccc1C(=O)OCC(O)CO
InChIInChI=1S/C17H24O8/c1-11(19)8-17(2,3)25-24-16(22)14-7-5-4-6-13(14)15(21)23-10-12(20)9-18/h4-7,11-12,18-20H,8-10H2,1-3H3
InChIKeyKSYZABXMYWEPQF-UHFFFAOYSA-N
XLogP0.83
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
CID 175147784
2-hydroxyethyl (4-hydroxy-2-methylpentan-2-yl)oxy carbonate
CID 19694798
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
(4-hydroxy-2-methylpentan-2-yl)oxy 2-phenoxypropaneperoxoate
CID 88655820
(4-hydroxy-2-methylpentan-2-yl) 2,2-dimethylpropaneperoxoate
CID 54143217
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 71052726
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate?
The IUPAC name of 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate (CID 54011949) is 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate is CC(O)CC(C)(C)OOC(=O)c1ccccc1C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate?
The InChIKey is KSYZABXMYWEPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O8/c1-11(19)8-17(2,3)25-24-16(22)14-7-5-4-6-13(14)15(21)23-10-12(20)9-18/h4-7,11-12,18-20H,8-10H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate?
2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate has a molecular weight of 356.37 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-(4-hydroxy-2-methylpentan-2-yl)peroxycarbonylbenzoate is sourced from PubChem (CID 54011949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).