diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C13H14O6 — CID 174440048

IUPACdiacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCC(=O)OC(=O)C1=C(C(=O)OC(C)=O)C2CCC1C2
InChIInChI=1S/C13H14O6/c1-6(14)18-12(16)10-8-3-4-9(5-8)11(10)13(17)19-7(2)15/h8-9H,3-5H2,1-2H3
InChIKeyNFWLIKBFHAYXNH-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.89
Rot. Bonds2

About diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 174440048) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID174440048
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namediacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCC(=O)OC(=O)C1=C(C(=O)OC(C)=O)C2CCC1C2
InChIInChI=1S/C13H14O6/c1-6(14)18-12(16)10-8-3-4-9(5-8)11(10)13(17)19-7(2)15/h8-9H,3-5H2,1-2H3
InChIKeyNFWLIKBFHAYXNH-UHFFFAOYSA-N
XLogP0.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 174440048) is diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is CC(=O)OC(=O)C1=C(C(=O)OC(C)=O)C2CCC1C2.
What is the InChIKey of diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is NFWLIKBFHAYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-6(14)18-12(16)10-8-3-4-9(5-8)11(10)13(17)19-7(2)15/h8-9H,3-5H2,1-2H3.
What are the key properties of diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 266.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 174440048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).