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

C19H30O5 — CID 134922362

IUPACditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1/C=C/CCCC(=O)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O5/c1-18(2,3)23-16(21)14-11-9-7-8-10-13(20)12-15(14)17(22)24-19(4,5)6/h9,11,14-15H,7-8,10,12H2,1-6H3/b11-9+/t14-,15-/m0/s1
InChIKeyVEEATIVOSSSTTQ-WWUQSUGHSA-N
MW338.44 g/mol
LogP3.60
Rot. Bonds2

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

ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate (PubChem CID 134922362) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate
PubChem CID134922362
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nameditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@H]1/C=C/CCCC(=O)C[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O5/c1-18(2,3)23-16(21)14-11-9-7-8-10-13(20)12-15(14)17(22)24-19(4,5)6/h9,11,14-15H,7-8,10,12H2,1-6H3/b11-9+/t14-,15-/m0/s1
InChIKeyVEEATIVOSSSTTQ-WWUQSUGHSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.60
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 ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate (CID 134922362) is ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@H]1/C=C/CCCC(=O)C[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate?
The InChIKey is VEEATIVOSSSTTQ-WWUQSUGHSA-N. The full InChI is InChI=1S/C19H30O5/c1-18(2,3)23-16(21)14-11-9-7-8-10-13(20)12-15(14)17(22)24-19(4,5)6/h9,11,14-15H,7-8,10,12H2,1-6H3/b11-9+/t14-,15-/m0/s1.
What are the key properties of ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate?
ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate has a molecular weight of 338.44 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2S,3E)-8-oxocyclonon-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 134922362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).