2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H22O7 — CID 20761284

IUPAC2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)C(=O)OCCOC(=O)C1C2C=CC(O2)C1COO
InChIInChI=1S/C15H22O7/c1-3-9(2)14(16)19-6-7-20-15(17)13-10(8-21-18)11-4-5-12(13)22-11/h4-5,9-13,18H,3,6-8H2,1-2H3
InChIKeyDSZDEEHUUHHLNY-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.18
Rot. Bonds8

About 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20761284) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20761284
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)C(=O)OCCOC(=O)C1C2C=CC(O2)C1COO
InChIInChI=1S/C15H22O7/c1-3-9(2)14(16)19-6-7-20-15(17)13-10(8-21-18)11-4-5-12(13)22-11/h4-5,9-13,18H,3,6-8H2,1-2H3
InChIKeyDSZDEEHUUHHLNY-UHFFFAOYSA-N
XLogP1.18
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90943534
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
propyl (2R)-2-methylbutanoate
CID 86306230
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
2-(2,2-dimethylbutanoyloxy)ethyl 3-(hydroperoxymethyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 20761279
1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate
CID 59881169
2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate
CID 87199323

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20761284) is 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(C)C(=O)OCCOC(=O)C1C2C=CC(O2)C1COO.
What is the InChIKey of 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DSZDEEHUUHHLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-3-9(2)14(16)19-6-7-20-15(17)13-10(8-21-18)11-4-5-12(13)22-11/h4-5,9-13,18H,3,6-8H2,1-2H3.
What are the key properties of 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20761284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).