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

C15H20O4 — CID 72829017

IUPACdimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CCC(C)C2=C(C)C1
InChIInChI=1S/C15H20O4/c1-9-5-6-11-8-15(13(16)18-3,14(17)19-4)7-10(2)12(9)11/h6,9H,5,7-8H2,1-4H3
InChIKeyZKLJYSDQTCCSAX-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.40
Rot. Bonds2

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

dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate (PubChem CID 72829017) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
PubChem CID72829017
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CCC(C)C2=C(C)C1
InChIInChI=1S/C15H20O4/c1-9-5-6-11-8-15(13(16)18-3,14(17)19-4)7-10(2)12(9)11/h6,9H,5,7-8H2,1-4H3
InChIKeyZKLJYSDQTCCSAX-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.40
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-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate?
The IUPAC name of dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate (CID 72829017) is dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate?
The canonical SMILES for dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CCC(C)C2=C(C)C1.
What is the InChIKey of dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate?
The InChIKey is ZKLJYSDQTCCSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-5-6-11-8-15(13(16)18-3,14(17)19-4)7-10(2)12(9)11/h6,9H,5,7-8H2,1-4H3.
What are the key properties of dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate?
dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate is sourced from PubChem (CID 72829017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).