tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate

C16H28O4 — CID 116775028

IUPACtert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate
SMILESCOC(C(=O)C(C)C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H28O4/c1-11(15(18)20-16(2,3)4)13(17)14(19-5)12-9-7-6-8-10-12/h11-12,14H,6-10H2,1-5H3
InChIKeyAHYBWUZBODFNJX-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate

tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate (PubChem CID 116775028) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate
PubChem CID116775028
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate
SMILESCOC(C(=O)C(C)C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H28O4/c1-11(15(18)20-16(2,3)4)13(17)14(19-5)12-9-7-6-8-10-12/h11-12,14H,6-10H2,1-5H3
InChIKeyAHYBWUZBODFNJX-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.13
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

tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl carbamate;molecular hydrogen;propan-2-ylcyclohexane
CID 142366639
[(1R,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium
CID 11372296
tert-butyl (2S)-2-[amino(cyclohexyl)methyl]-3,4,5-trihydroxy-6-methylheptanoate
CID 70042527
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
tert-butyl carbamate;3-cyclohexyl-2-hydroxybutanoic acid
CID 22616826
2-[amino(cyclopentyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174534601
tert-butyl (2S)-2-amino-2-[(3R)-piperidin-1-ium-3-yl]acetate
CID 86307986
[(1S,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium tetrafluoroborate
CID 11474327
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate?
The IUPAC name of tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate (CID 116775028) is tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate is COC(C(=O)C(C)C(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate?
The InChIKey is AHYBWUZBODFNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(15(18)20-16(2,3)4)13(17)14(19-5)12-9-7-6-8-10-12/h11-12,14H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate?
tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate has a molecular weight of 284.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-methoxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 116775028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).