dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate

C13H18O5 — CID 5382781

IUPACdimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate
SMILESCOC(=O)/C1=C/CCCCCC(=O)C1C(=O)OC
InChIInChI=1S/C13H18O5/c1-17-12(15)9-7-5-3-4-6-8-10(14)11(9)13(16)18-2/h7,11H,3-6,8H2,1-2H3/b9-7+
InChIKeyRVUTWNXVYDDMRP-VQHVLOKHSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds2

About dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate

dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate (PubChem CID 5382781) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate
PubChem CID5382781
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate
SMILESCOC(=O)/C1=C/CCCCCC(=O)C1C(=O)OC
InChIInChI=1S/C13H18O5/c1-17-12(15)9-7-5-3-4-6-8-10(14)11(9)13(16)18-2/h7,11H,3-6,8H2,1-2H3/b9-7+
InChIKeyRVUTWNXVYDDMRP-VQHVLOKHSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl Tetrahydrosarcoate
CID 44445649
Methyl Tortuosoate
CID 16756315
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534
Methyl tetrahydroisosarcoate
CID 24762744
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751
Methyl 3,3-dimethyl-6-oxo-5-(2-oxopropyl)cyclohexene-1-carboxylate
CID 134157495
methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate
CID 102374868
methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 162819211
Dimethyl 1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate
CID 289547
dimethyl (2Z)-1-(3-ethoxy-3-oxopropyl)-9-oxocyclonon-2-ene-1,2-dicarboxylate
CID 5382782

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate (CID 5382781) is dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate is COC(=O)/C1=C/CCCCCC(=O)C1C(=O)OC.
What is the InChIKey of dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate?
The InChIKey is RVUTWNXVYDDMRP-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-12(15)9-7-5-3-4-6-8-10(14)11(9)13(16)18-2/h7,11H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate?
dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-9-oxocyclonon-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 5382781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).