dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

C16H16O5 — CID 102343027

IUPACdimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2
InChIInChI=1S/C16H16O5/c1-11-4-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-9H,1,10H2,2-3H3
InChIKeyLQMGEHHAZWQJDE-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.52
Rot. Bonds2

About dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (PubChem CID 102343027) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
PubChem CID102343027
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namedimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
SMILESC=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2
InChIInChI=1S/C16H16O5/c1-11-4-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-9H,1,10H2,2-3H3
InChIKeyLQMGEHHAZWQJDE-UHFFFAOYSA-N
XLogP1.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The IUPAC name of dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (CID 102343027) is dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The canonical SMILES for dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is C=C1C=CC(C(=O)OC)(C(=O)OC)CC12C=CC(=O)C=C2.
What is the InChIKey of dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The InChIKey is LQMGEHHAZWQJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-11-4-9-16(13(18)20-2,14(19)21-3)10-15(11)7-5-12(17)6-8-15/h4-9H,1,10H2,2-3H3.
What are the key properties of dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is sourced from PubChem (CID 102343027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).