dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

C16H22O5 — CID 11514854

IUPACdimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCCOCC1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C16H22O5/c1-4-21-10-11-5-6-12-8-16(14(17)19-2,15(18)20-3)9-13(12)7-11/h7H,4-6,8-10H2,1-3H3
InChIKeyDIRHQDBELWCOAS-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.17
Rot. Bonds5

About dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (PubChem CID 11514854) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
PubChem CID11514854
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCCOCC1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2
InChIInChI=1S/C16H22O5/c1-4-21-10-11-5-6-12-8-16(14(17)19-2,15(18)20-3)9-13(12)7-11/h7H,4-6,8-10H2,1-3H3
InChIKeyDIRHQDBELWCOAS-UHFFFAOYSA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.17
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 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (CID 11514854) is dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is CCOCC1=CC2=C(CC1)CC(C(=O)OC)(C(=O)OC)C2.
What is the InChIKey of dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is DIRHQDBELWCOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-21-10-11-5-6-12-8-16(14(17)19-2,15(18)20-3)9-13(12)7-11/h7H,4-6,8-10H2,1-3H3.
What are the key properties of dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 11514854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).