dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate

C14H20O5 — CID 134922381

IUPACdimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1/C=C/CCCCC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C14H20O5/c1-18-13(16)11-8-6-4-3-5-7-10(15)9-12(11)14(17)19-2/h6,8,11-12H,3-5,7,9H2,1-2H3/b8-6+/t11-,12-/m0/s1
InChIKeyRGVMGQJLJRKTHW-BIVWETNQSA-N
MW268.31 g/mol
LogP1.65
Rot. Bonds2

About dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate

dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate (PubChem CID 134922381) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate
PubChem CID134922381
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1/C=C/CCCCC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C14H20O5/c1-18-13(16)11-8-6-4-3-5-7-10(15)9-12(11)14(17)19-2/h6,8,11-12H,3-5,7,9H2,1-2H3/b8-6+/t11-,12-/m0/s1
InChIKeyRGVMGQJLJRKTHW-BIVWETNQSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.65
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)-9-oxocyclodec-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate (CID 134922381) is dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate is COC(=O)[C@H]1/C=C/CCCCC(=O)C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate?
The InChIKey is RGVMGQJLJRKTHW-BIVWETNQSA-N. The full InChI is InChI=1S/C14H20O5/c1-18-13(16)11-8-6-4-3-5-7-10(15)9-12(11)14(17)19-2/h6,8,11-12H,3-5,7,9H2,1-2H3/b8-6+/t11-,12-/m0/s1.
What are the key properties of dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate?
dimethyl (1S,2S,3E)-9-oxocyclodec-3-ene-1,2-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.65, 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)-9-oxocyclodec-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 134922381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).