ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate

C14H20O3 — CID 11064400

IUPACethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate
SMILESCCOC(=O)C12CCC=C1C(C)(C)C(=O)CC2
InChIInChI=1S/C14H20O3/c1-4-17-12(16)14-8-5-6-10(14)13(2,3)11(15)7-9-14/h6H,4-5,7-9H2,1-3H3
InChIKeyYWOVOZYCHWMCDL-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds2

About ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate

ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate (PubChem CID 11064400) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate
PubChem CID11064400
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate
SMILESCCOC(=O)C12CCC=C1C(C)(C)C(=O)CC2
InChIInChI=1S/C14H20O3/c1-4-17-12(16)14-8-5-6-10(14)13(2,3)11(15)7-9-14/h6H,4-5,7-9H2,1-3H3
InChIKeyYWOVOZYCHWMCDL-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 1-(2-methyl-1,3-thiazol-4-yl)-3-oxocyclopentane-1-carboxylate
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CID 105456293
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
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CID 15029983

Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate?
The IUPAC name of ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate (CID 11064400) is ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate?
The canonical SMILES for ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate is CCOC(=O)C12CCC=C1C(C)(C)C(=O)CC2.
What is the InChIKey of ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate?
The InChIKey is YWOVOZYCHWMCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-17-12(16)14-8-5-6-10(14)13(2,3)11(15)7-9-14/h6H,4-5,7-9H2,1-3H3.
What are the key properties of ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate?
ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-dimethyl-6-oxo-2,3,4,5-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 11064400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).