dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate

C15H18O4 — CID 10849061

IUPACdimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate
SMILESC=C1CCC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C15H18O4/c1-9-5-6-11-8-15(13(16)18-3,14(17)19-4)7-10(2)12(9)11/h1-2,5-8H2,3-4H3
InChIKeyBUINLEJBQPPWOA-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.32
Rot. Bonds2

About dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate

dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate (PubChem CID 10849061) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate
PubChem CID10849061
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Namedimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate
SMILESC=C1CCC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C15H18O4/c1-9-5-6-11-8-15(13(16)18-3,14(17)19-4)7-10(2)12(9)11/h1-2,5-8H2,3-4H3
InChIKeyBUINLEJBQPPWOA-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate?
The IUPAC name of dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate (CID 10849061) is dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate?
The canonical SMILES for dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate is C=C1CCC2=C1C(=C)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate?
The InChIKey is BUINLEJBQPPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-5-6-11-8-15(13(16)18-3,14(17)19-4)7-10(2)12(9)11/h1-2,5-8H2,3-4H3.
What are the key properties of dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate?
dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate has a molecular weight of 262.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,7-dimethylidene-2,3,4,6-tetrahydroindene-5,5-dicarboxylate is sourced from PubChem (CID 10849061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).