2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid

C9H14O7 — CID 138744383

IUPAC2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid
SMILESCC1C(C(=O)OO)OC(C)(C(=O)OO)C1C
InChIInChI=1S/C9H14O7/c1-4-5(2)9(3,8(11)16-13)14-6(4)7(10)15-12/h4-6,12-13H,1-3H3
InChIKeyINGLSPWNRMYTNS-UHFFFAOYSA-N
MW234.20 g/mol
LogP0.45
Rot. Bonds2

About 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid

2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid (PubChem CID 138744383) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid.

Molecular Properties

Compound Name2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid
PubChem CID138744383
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid
SMILESCC1C(C(=O)OO)OC(C)(C(=O)OO)C1C
InChIInChI=1S/C9H14O7/c1-4-5(2)9(3,8(11)16-13)14-6(4)7(10)15-12/h4-6,12-13H,1-3H3
InChIKeyINGLSPWNRMYTNS-UHFFFAOYSA-N
XLogP0.45
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid
CID 88828633
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301
cyclopropyl 2-iodo-2,5-dimethyl-1,3-dioxolane-4-carboxylate
CID 163925190
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
1,2,2-trimethylcyclopentane-1,3-dicarboperoxoic acid
CID 13092881
CID 140672703
CID 140672703
diethyl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972311
methyl (2R,3R,4R)-5-(hydroxymethyl)-2,3,4-trimethyl-6-oxooxane-2-carboxylate
CID 10751921
1-methylcyclopentane-1-carboperoxoic acid
CID 156838761
1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone
CID 12838818
methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 76718826
4-N,5-N,2,2-tetramethyl-1,3-dioxolane-4,5-dicarboxamide
CID 3809731

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid?
The IUPAC name of 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid (CID 138744383) is 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid.
What is the SMILES notation for 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid?
The canonical SMILES for 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid is CC1C(C(=O)OO)OC(C)(C(=O)OO)C1C.
What is the InChIKey of 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid?
The InChIKey is INGLSPWNRMYTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-4-5(2)9(3,8(11)16-13)14-6(4)7(10)15-12/h4-6,12-13H,1-3H3.
What are the key properties of 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid?
2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid has a molecular weight of 234.20 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyloxolane-2,5-dicarboperoxoic acid is sourced from PubChem (CID 138744383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).