diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate

C16H24O4 — CID 11357965

IUPACdiethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CC12CC2
InChIInChI=1S/C16H24O4/c1-5-19-13(17)16(14(18)20-6-2)10-12(4)11(3)9-15(16)7-8-15/h5-10H2,1-4H3
InChIKeyYBAGUNYREIKDTN-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.01
Rot. Bonds4

About diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate

diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate (PubChem CID 11357965) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate
PubChem CID11357965
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CC12CC2
InChIInChI=1S/C16H24O4/c1-5-19-13(17)16(14(18)20-6-2)10-12(4)11(3)9-15(16)7-8-15/h5-10H2,1-4H3
InChIKeyYBAGUNYREIKDTN-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate?
The IUPAC name of diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate (CID 11357965) is diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate.
What is the SMILES notation for diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate?
The canonical SMILES for diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C(C)CC12CC2.
What is the InChIKey of diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate?
The InChIKey is YBAGUNYREIKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-19-13(17)16(14(18)20-6-2)10-12(4)11(3)9-15(16)7-8-15/h5-10H2,1-4H3.
What are the key properties of diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate?
diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate is sourced from PubChem (CID 11357965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).