dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C16H18O5 — CID 134944149

IUPACdimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2
InChIInChI=1S/C16H18O5/c1-4-11-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-8,11H,1,9-10H2,2-3H3
InChIKeyBSMMWRBIOKPBNN-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.60
Rot. Bonds3

About dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 134944149) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID134944149
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namedimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2
InChIInChI=1S/C16H18O5/c1-4-11-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-8,11H,1,9-10H2,2-3H3
InChIKeyBSMMWRBIOKPBNN-UHFFFAOYSA-N
XLogP1.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 134944149) is dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2.
What is the InChIKey of dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is BSMMWRBIOKPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-11-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-8,11H,1,9-10H2,2-3H3.
What are the key properties of dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-ethenyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 134944149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).