ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate

C13H18O3 — CID 12736096

IUPACethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CCCC2)C1C
InChIInChI=1S/C13H18O3/c1-3-16-13(15)11-8(2)9-6-4-5-7-10(9)12(11)14/h8,11H,3-7H2,1-2H3
InChIKeyHWCMBVSIYRTMCQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds2

About ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate

ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate (PubChem CID 12736096) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate
PubChem CID12736096
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate
SMILESCCOC(=O)C1C(=O)C2=C(CCCC2)C1C
InChIInChI=1S/C13H18O3/c1-3-16-13(15)11-8(2)9-6-4-5-7-10(9)12(11)14/h8,11H,3-7H2,1-2H3
InChIKeyHWCMBVSIYRTMCQ-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
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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Related Compounds

7,7-Dimethyl-1,4-dioxo-2,3,4,5,6,7-hexahydro-1H-indene-2-carboxylic acid methyl ester
CID 616817
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
Ethyl 4-ethyl-2-methyl-5-oxocyclopentene-1-carboxylate
CID 49840974
Ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
CID 10330302
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569
Ethyl 5-oxo-1,2,3,3a,4,7a-hexahydroindene-4-carboxylate
CID 15581453
(1R,3Z,7S,11R)-3,4,11-trimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
CID 52952551
ethyl 2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 85356982

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate?
The IUPAC name of ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate (CID 12736096) is ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate is CCOC(=O)C1C(=O)C2=C(CCCC2)C1C.
What is the InChIKey of ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate?
The InChIKey is HWCMBVSIYRTMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-16-13(15)11-8(2)9-6-4-5-7-10(9)12(11)14/h8,11H,3-7H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate?
ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-oxo-1,2,4,5,6,7-hexahydroindene-2-carboxylate is sourced from PubChem (CID 12736096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).