ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate

C12H16O3 — CID 15581453

IUPACethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate
SMILESCCOC(=O)C1C(=O)C=CC2CCCC21
InChIInChI=1S/C12H16O3/c1-2-15-12(14)11-9-5-3-4-8(9)6-7-10(11)13/h6-9,11H,2-5H2,1H3
InChIKeyBYOHLAMJUVTPHY-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds2

About ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate

ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate (PubChem CID 15581453) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate
PubChem CID15581453
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate
SMILESCCOC(=O)C1C(=O)C=CC2CCCC21
InChIInChI=1S/C12H16O3/c1-2-15-12(14)11-9-5-3-4-8(9)6-7-10(11)13/h6-9,11H,2-5H2,1H3
InChIKeyBYOHLAMJUVTPHY-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate?
The IUPAC name of ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate (CID 15581453) is ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate is CCOC(=O)C1C(=O)C=CC2CCCC21.
What is the InChIKey of ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate?
The InChIKey is BYOHLAMJUVTPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-15-12(14)11-9-5-3-4-8(9)6-7-10(11)13/h6-9,11H,2-5H2,1H3.
What are the key properties of ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate?
ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 15581453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).