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'}

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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).