ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate

C12H18O3 — CID 73102323

IUPACethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)C12CCCC1CC(=O)CC2
InChIInChI=1S/C12H18O3/c1-2-15-11(14)12-6-3-4-9(12)8-10(13)5-7-12/h9H,2-8H2,1H3
InChIKeyWUEVMRBXTWODMK-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds2

About ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate

ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate (PubChem CID 73102323) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
PubChem CID73102323
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)C12CCCC1CC(=O)CC2
InChIInChI=1S/C12H18O3/c1-2-15-11(14)12-6-3-4-9(12)8-10(13)5-7-12/h9H,2-8H2,1H3
InChIKeyWUEVMRBXTWODMK-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate (CID 73102323) is ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate is CCOC(=O)C12CCCC1CC(=O)CC2.
What is the InChIKey of ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is WUEVMRBXTWODMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-15-11(14)12-6-3-4-9(12)8-10(13)5-7-12/h9H,2-8H2,1H3.
What are the key properties of ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 73102323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).