tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C12H18O3 — CID 135055977

IUPACtert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESC[C@@H]1CC=CC(=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8-6-5-7-9(13)10(8)11(14)15-12(2,3)4/h5,7-8,10H,6H2,1-4H3/t8-,10+/m1/s1
InChIKeyCLYJHWCUVOXKCN-SCZZXKLOSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 135055977) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID135055977
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nametert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESC[C@@H]1CC=CC(=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8-6-5-7-9(13)10(8)11(14)15-12(2,3)4/h5,7-8,10H,6H2,1-4H3/t8-,10+/m1/s1
InChIKeyCLYJHWCUVOXKCN-SCZZXKLOSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
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

2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-
CID 24209837
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
5-Acetoxymethyl-2-cyclohexen-1-one
CID 14039097
6-Methyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 23216266
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
Ethyl 2-cyclopent-3-en-1-yl-3-oxobutanoate
CID 357674
Ethyl 1-fluoro-2-oxocyclohex-3-ene-1-carboxylate
CID 71343367

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 135055977) is tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is C[C@@H]1CC=CC(=O)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is CLYJHWCUVOXKCN-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-6-5-7-9(13)10(8)11(14)15-12(2,3)4/h5,7-8,10H,6H2,1-4H3/t8-,10+/m1/s1.
What are the key properties of tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 135055977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).