tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate

C13H20O3 — CID 134142606

IUPACtert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCC1(C)C=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C13H20O3/c1-12(2,3)16-11(15)9-8-13(4,5)7-6-10(9)14/h8H,6-7H2,1-5H3
InChIKeyYJGLBBCKCHWKKV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate

tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 134142606) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID134142606
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCC1(C)C=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C13H20O3/c1-12(2,3)16-11(15)9-8-13(4,5)7-6-10(9)14/h8H,6-7H2,1-5H3
InChIKeyYJGLBBCKCHWKKV-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132748
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134146462
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
Methyl 3,3-dimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 10877761
3,3-Dimethyl-6-oxo-1-cyclohexene-1-carboxylic acid
CID 12590866
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132770
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
Methyl 3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
CID 134139751
Methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate
CID 134140622
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate (CID 134142606) is tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate is CC1(C)C=C(C(=O)OC(C)(C)C)C(=O)CC1.
What is the InChIKey of tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is YJGLBBCKCHWKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2,3)16-11(15)9-8-13(4,5)7-6-10(9)14/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 134142606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).