dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

C16H15ClO5 — CID 102202449

IUPACdimethyl 5-chloro-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=C2Cl
InChIInChI=1S/C16H15ClO5/c1-10-4-6-16(13(19)21-2,14(20)22-3)9-15(10)7-5-11(18)8-12(15)17/h4-8H,1,9H2,2-3H3
InChIKeyQMQTZZJCIMLQJA-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.08
Rot. Bonds2

About dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate

dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (PubChem CID 102202449) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
PubChem CID102202449
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Namedimethyl 5-chloro-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=C2Cl
InChIInChI=1S/C16H15ClO5/c1-10-4-6-16(13(19)21-2,14(20)22-3)9-15(10)7-5-11(18)8-12(15)17/h4-8H,1,9H2,2-3H3
InChIKeyQMQTZZJCIMLQJA-UHFFFAOYSA-N
XLogP2.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.08
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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Related Compounds

Dimethyl 2,4-dimethyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 71573469
Dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202447
Dimethyl 5-methoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202448
Ditert-butyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029172
Dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029238
Methyl 1-(3-chloropropyl)-6-oxocyclohexa-2,4-diene-1-carboxylate
CID 13332540
Dimethyl 10-chloro-4-ethenylidene-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
CID 71623964
Dimethyl 2,4-dimethoxy-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202446
Dimethyl 11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102343027

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The IUPAC name of dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate (CID 102202449) is dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate.
What is the SMILES notation for dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The canonical SMILES for dimethyl 5-chloro-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=C2Cl.
What is the InChIKey of dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
The InChIKey is QMQTZZJCIMLQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-10-4-6-16(13(19)21-2,14(20)22-3)9-15(10)7-5-11(18)8-12(15)17/h4-8H,1,9H2,2-3H3.
What are the key properties of dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate?
dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate has a molecular weight of 322.74 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-chloro-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate is sourced from PubChem (CID 102202449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).