ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate

C13H16O4 — CID 135038857

IUPACethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate
SMILESCCOC(=O)C1=C2CCC(=O)C2(C)CCC1=O
InChIInChI=1S/C13H16O4/c1-3-17-12(16)11-8-4-5-10(15)13(8,2)7-6-9(11)14/h3-7H2,1-2H3
InChIKeyLYMAQTMYJMPRIK-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.58
Rot. Bonds2

About ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate

ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate (PubChem CID 135038857) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate.

Molecular Properties

Compound Nameethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate
PubChem CID135038857
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate
SMILESCCOC(=O)C1=C2CCC(=O)C2(C)CCC1=O
InChIInChI=1S/C13H16O4/c1-3-17-12(16)11-8-4-5-10(15)13(8,2)7-6-9(11)14/h3-7H2,1-2H3
InChIKeyLYMAQTMYJMPRIK-UHFFFAOYSA-N
XLogP1.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate?
The IUPAC name of ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate (CID 135038857) is ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate.
What is the SMILES notation for ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate?
The canonical SMILES for ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate is CCOC(=O)C1=C2CCC(=O)C2(C)CCC1=O.
What is the InChIKey of ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate?
The InChIKey is LYMAQTMYJMPRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-17-12(16)11-8-4-5-10(15)13(8,2)7-6-9(11)14/h3-7H2,1-2H3.
What are the key properties of ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate?
ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate is sourced from PubChem (CID 135038857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).