dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate

C16H22O5 — CID 596946

IUPACdimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C=C(C)C2(C)C(=O)C(C)(C)C2C1C(=O)OC
InChIInChI=1S/C16H22O5/c1-8-7-9(12(17)20-5)10(13(18)21-6)11-15(2,3)14(19)16(8,11)4/h7,9-11H,1-6H3
InChIKeyGKMMBUHWFBKIGX-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.76
Rot. Bonds2

About dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate

dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate (PubChem CID 596946) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate
PubChem CID596946
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C=C(C)C2(C)C(=O)C(C)(C)C2C1C(=O)OC
InChIInChI=1S/C16H22O5/c1-8-7-9(12(17)20-5)10(13(18)21-6)11-15(2,3)14(19)16(8,11)4/h7,9-11H,1-6H3
InChIKeyGKMMBUHWFBKIGX-UHFFFAOYSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.76
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 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate (CID 596946) is dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate is COC(=O)C1C=C(C)C2(C)C(=O)C(C)(C)C2C1C(=O)OC.
What is the InChIKey of dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate?
The InChIKey is GKMMBUHWFBKIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-8-7-9(12(17)20-5)10(13(18)21-6)11-15(2,3)14(19)16(8,11)4/h7,9-11H,1-6H3.
What are the key properties of dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate?
dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,6,8,8-tetramethyl-7-oxobicyclo[4.2.0]oct-4-ene-2,3-dicarboxylate is sourced from PubChem (CID 596946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).