tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate

C14H20O3 — CID 134861927

IUPACtert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
SMILESCC(C)(C)OC(=O)C12CCCCC1=CC(=O)C2
InChIInChI=1S/C14H20O3/c1-13(2,3)17-12(16)14-7-5-4-6-10(14)8-11(15)9-14/h8H,4-7,9H2,1-3H3
InChIKeyLHBAGPKABUIEEP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate

tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate (PubChem CID 134861927) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
PubChem CID134861927
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nametert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
SMILESCC(C)(C)OC(=O)C12CCCCC1=CC(=O)C2
InChIInChI=1S/C14H20O3/c1-13(2,3)17-12(16)14-7-5-4-6-10(14)8-11(15)9-14/h8H,4-7,9H2,1-3H3
InChIKeyLHBAGPKABUIEEP-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,7aR)-2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl] acetate
CID 163186701
Ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 12426131
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate
CID 10513982
3,3a,4,5,6,7-Hexahydro-inden-2-on-3a-carbonsaureethylester
CID 13758944
3a,4,5,6,7,8-Hexahydro-3H-azulen-2-on-3a-carbonsauremethylester
CID 14065165
Ethyl 2-(1,4-dimethyl-2-oxocyclohex-3-en-1-yl)acetate
CID 85583620
1,4,5,6,7,7a-Hexahydro-inden-2-on-4-carbonsaureethylester
CID 129891242
methyl (5aS,8aS)-6-oxo-1,2,3,5,5a,8b-hexahydro-as-indacene-8a-carboxylate
CID 134976163
methyl (3aS,9bS)-3-oxo-4,6,7,8,9,9a-hexahydro-3aH-cyclopenta[a]naphthalene-9b-carboxylate
CID 134977675
2-Octenylyl succinic anhydride
CID 138858022
methyl (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indene-4-carboxylate
CID 164889856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate?
The IUPAC name of tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate (CID 134861927) is tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate is CC(C)(C)OC(=O)C12CCCCC1=CC(=O)C2.
What is the InChIKey of tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate?
The InChIKey is LHBAGPKABUIEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2,3)17-12(16)14-7-5-4-6-10(14)8-11(15)9-14/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate?
tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate is sourced from PubChem (CID 134861927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).