dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate

C14H16O5 — CID 10956408

IUPACdimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
SMILESCOC(=O)C1C(=O)CCC2(C(=O)OC)C=CC1C=C2
InChIInChI=1S/C14H16O5/c1-18-12(16)11-9-3-6-14(7-4-9,13(17)19-2)8-5-10(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3
InChIKeyLYSXCRJKURNBRH-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.04
Rot. Bonds2

About dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate

dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate (PubChem CID 10956408) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
PubChem CID10956408
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namedimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
SMILESCOC(=O)C1C(=O)CCC2(C(=O)OC)C=CC1C=C2
InChIInChI=1S/C14H16O5/c1-18-12(16)11-9-3-6-14(7-4-9,13(17)19-2)8-5-10(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3
InChIKeyLYSXCRJKURNBRH-UHFFFAOYSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11394313
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CID 53364436
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CID 53364440
(1S*,5R*)-Methyl 3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-en-1-yl)-2-oxocyclohexanecarboxylate
CID 53364450
(1S*,5R*)-Methyl 3-acetyl-1,4-dimethyl-5-(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364458
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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate?
The IUPAC name of dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate (CID 10956408) is dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate?
The canonical SMILES for dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate is COC(=O)C1C(=O)CCC2(C(=O)OC)C=CC1C=C2.
What is the InChIKey of dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate?
The InChIKey is LYSXCRJKURNBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-12(16)11-9-3-6-14(7-4-9,13(17)19-2)8-5-10(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3.
What are the key properties of dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate?
dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate is sourced from PubChem (CID 10956408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).