tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate

C14H20O4 — CID 11010448

IUPACtert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC(=O)[C@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@H]1C
InChIInChI=1S/C14H20O4/c1-9-8-11(16)6-7-14(9,10(2)15)12(17)18-13(3,4)5/h6-7,9H,8H2,1-5H3/t9-,14+/m1/s1
InChIKeyUPYIFBAXSNFYBE-OTYXRUKQSA-N
MW252.31 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate

tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 11010448) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID11010448
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nametert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC(=O)[C@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@H]1C
InChIInChI=1S/C14H20O4/c1-9-8-11(16)6-7-14(9,10(2)15)12(17)18-13(3,4)5/h6-7,9H,8H2,1-5H3/t9-,14+/m1/s1
InChIKeyUPYIFBAXSNFYBE-OTYXRUKQSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 11010448) is tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate is CC(=O)[C@]1(C(=O)OC(C)(C)C)C=CC(=O)C[C@H]1C.
What is the InChIKey of tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is UPYIFBAXSNFYBE-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-8-11(16)6-7-14(9,10(2)15)12(17)18-13(3,4)5/h6-7,9H,8H2,1-5H3/t9-,14+/m1/s1.
What are the key properties of tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate?
tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6R)-1-acetyl-6-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 11010448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).