dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C15H22O5 — CID 175891369

IUPACdimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1CC2CC(C)(C)C
InChIInChI=1S/C15H22O5/c1-15(2,3)7-8-6-9-10(13(16)18-4)11(12(8)20-9)14(17)19-5/h8-9,12H,6-7H2,1-5H3
InChIKeyWMWBLFOAQZFDGU-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.85
Rot. Bonds3

About dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 175891369) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID175891369
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namedimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1CC2CC(C)(C)C
InChIInChI=1S/C15H22O5/c1-15(2,3)7-8-6-9-10(13(16)18-4)11(12(8)20-9)14(17)19-5/h8-9,12H,6-7H2,1-5H3
InChIKeyWMWBLFOAQZFDGU-UHFFFAOYSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 175891369) is dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2OC1CC2CC(C)(C)C.
What is the InChIKey of dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is WMWBLFOAQZFDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-15(2,3)7-8-6-9-10(13(16)18-4)11(12(8)20-9)14(17)19-5/h8-9,12H,6-7H2,1-5H3.
What are the key properties of dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2,2-dimethylpropyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 175891369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).