tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate

C15H24O4 — CID 101184936

IUPACtert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESCC(=O)C1(C(=O)OC(C)(C)C)C(C)CC(=O)CC1C
InChIInChI=1S/C15H24O4/c1-9-7-12(17)8-10(2)15(9,11(3)16)13(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyRVGINLFJSBALRN-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate

tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate (PubChem CID 101184936) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
PubChem CID101184936
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nametert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESCC(=O)C1(C(=O)OC(C)(C)C)C(C)CC(=O)CC1C
InChIInChI=1S/C15H24O4/c1-9-7-12(17)8-10(2)15(9,11(3)16)13(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyRVGINLFJSBALRN-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
tert-butyl (2R,6R)-2,6-dimethyl-4-oxopiperidine-1-carboxylate;trans-(3S,5S)-3,5-dimethylcyclohexan-1-one
CID 158199472
tert-butyl (1S,2S,4S,5S,7R)-4-hydroxy-2,7-dimethyl-8-oxobicyclo[3.2.1]octane-1-carboxylate
CID 10683339
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 97170784
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 71432923
tert-butyl (1R,6R)-1-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101156618
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
2-[5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-1,3-dioxan-4-yl]acetic acid
CID 159985791
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl (2S)-1,2,4-trimethyl-6-oxo-1,3-diazinane-2-carboxylate
CID 151926495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate (CID 101184936) is tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate is CC(=O)C1(C(=O)OC(C)(C)C)C(C)CC(=O)CC1C.
What is the InChIKey of tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is RVGINLFJSBALRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-7-12(17)8-10(2)15(9,11(3)16)13(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-acetyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 101184936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).