dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate

C13H16O5 — CID 15827639

IUPACdimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
SMILESCOC(=O)C12CC=CCC(C(=O)OC)(CC1)C2=O
InChIInChI=1S/C13H16O5/c1-17-10(15)12-5-3-4-6-13(8-7-12,9(12)14)11(16)18-2/h3-4H,5-8H2,1-2H3
InChIKeyCACCZYXXKZSXDJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.02
Rot. Bonds2

About dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate

dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate (PubChem CID 15827639) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
PubChem CID15827639
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate
SMILESCOC(=O)C12CC=CCC(C(=O)OC)(CC1)C2=O
InChIInChI=1S/C13H16O5/c1-17-10(15)12-5-3-4-6-13(8-7-12,9(12)14)11(16)18-2/h3-4H,5-8H2,1-2H3
InChIKeyCACCZYXXKZSXDJ-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.02
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

methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate
CID 19090689
dimethyl 3-methyl-9-oxo-3-azabicyclo[3.3.1]nonane-1,5-dicarboxylate;hydrochloride
CID 155893158
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
methyl 1-(4-fluoro-3-methoxyphenyl)cyclopent-3-ene-1-carboxylate
CID 57280044
methyl (1S,3S,5S,9R)-3-ethenyl-14-oxotricyclo[7.4.1.01,5]tetradeca-6,11-diene-9-carboxylate
CID 16726704
methyl 1-(2-methoxy-4,6-dimethylphenyl)cyclopropane-1-carboxylate
CID 116964011
ethane;methyl 1-(4-hydroxy-3,5-dimethylphenyl)cyclopropane-1-carboxylate
CID 143988638
methyl 3-phenyl-2,4-dihydropyran-3-carboxylate
CID 132502449
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
CID 89411850
CID 89411850
methyl 1-(4-bromothiophen-2-yl)cyclopropane-1-carboxylate
CID 116964001
methyl 1-methylcyclooct-3-ene-1-carboxylate
CID 154053677

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate?
The IUPAC name of dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate (CID 15827639) is dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate.
What is the SMILES notation for dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate?
The canonical SMILES for dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate is COC(=O)C12CC=CCC(C(=O)OC)(CC1)C2=O.
What is the InChIKey of dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate?
The InChIKey is CACCZYXXKZSXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-17-10(15)12-5-3-4-6-13(8-7-12,9(12)14)11(16)18-2/h3-4H,5-8H2,1-2H3.
What are the key properties of dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate?
dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-oxobicyclo[4.2.1]non-3-ene-1,6-dicarboxylate is sourced from PubChem (CID 15827639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).