dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C14H14O6 — CID 15247595

IUPACdimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESC=C1C(=C)C2(C(C)=O)OC1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C14H14O6/c1-6-7(2)14(8(3)15)10(13(17)19-5)9(11(6)20-14)12(16)18-4/h11H,1-2H2,3-5H3
InChIKeyXTXRDXCHWDLZML-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.48
Rot. Bonds3

About dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 15247595) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID15247595
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Namedimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESC=C1C(=C)C2(C(C)=O)OC1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C14H14O6/c1-6-7(2)14(8(3)15)10(13(17)19-5)9(11(6)20-14)12(16)18-4/h11H,1-2H2,3-5H3
InChIKeyXTXRDXCHWDLZML-UHFFFAOYSA-N
XLogP0.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 15247595) is dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is C=C1C(=C)C2(C(C)=O)OC1C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is XTXRDXCHWDLZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-6-7(2)14(8(3)15)10(13(17)19-5)9(11(6)20-14)12(16)18-4/h11H,1-2H2,3-5H3.
What are the key properties of dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 278.26 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 15247595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).