dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate

C13H18O5 — CID 134922476

IUPACdimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1/C=C/CCCC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C13H18O5/c1-17-12(15)10-7-5-3-4-6-9(14)8-11(10)13(16)18-2/h5,7,10-11H,3-4,6,8H2,1-2H3/b7-5+/t10-,11-/m0/s1
InChIKeySWRZBSYDKGTAFV-BZCKNUJPSA-N
MW254.28 g/mol
LogP1.26
Rot. Bonds2

About dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate

dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate (PubChem CID 134922476) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate
PubChem CID134922476
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1/C=C/CCCC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C13H18O5/c1-17-12(15)10-7-5-3-4-6-9(14)8-11(10)13(16)18-2/h5,7,10-11H,3-4,6,8H2,1-2H3/b7-5+/t10-,11-/m0/s1
InChIKeySWRZBSYDKGTAFV-BZCKNUJPSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate (CID 134922476) is dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate is COC(=O)[C@H]1/C=C/CCCC(=O)C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate?
The InChIKey is SWRZBSYDKGTAFV-BZCKNUJPSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-12(15)10-7-5-3-4-6-9(14)8-11(10)13(16)18-2/h5,7,10-11H,3-4,6,8H2,1-2H3/b7-5+/t10-,11-/m0/s1.
What are the key properties of dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate?
dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 134922476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).