dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate

C15H18O5 — CID 102255089

IUPACdimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(CCC(C(C)=O)=C2)C1
InChIInChI=1S/C15H18O5/c1-9(16)10-4-5-11-7-15(13(17)19-2,14(18)20-3)8-12(11)6-10/h6H,4-5,7-8H2,1-3H3
InChIKeyNIZLOGRRMAXGKX-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.72
Rot. Bonds3

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

dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (PubChem CID 102255089) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
PubChem CID102255089
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(CCC(C(C)=O)=C2)C1
InChIInChI=1S/C15H18O5/c1-9(16)10-4-5-11-7-15(13(17)19-2,14(18)20-3)8-12(11)6-10/h6H,4-5,7-8H2,1-3H3
InChIKeyNIZLOGRRMAXGKX-UHFFFAOYSA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.72
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-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate (CID 102255089) is dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(CCC(C(C)=O)=C2)C1.
What is the InChIKey of dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is NIZLOGRRMAXGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-9(16)10-4-5-11-7-15(13(17)19-2,14(18)20-3)8-12(11)6-10/h6H,4-5,7-8H2,1-3H3.
What are the key properties of dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate?
dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-acetyl-1,3,4,5-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 102255089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).