methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate

C15H24O4 — CID 15367258

IUPACmethyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)C1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C15H24O4/c1-15(2,3)10-5-6-12(16)11(9-10)13(17)7-8-14(18)19-4/h10-11H,5-9H2,1-4H3
InChIKeyGQSGRBJBVRZPHM-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.54
Rot. Bonds4

About methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate

methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate (PubChem CID 15367258) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate
PubChem CID15367258
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)C1CC(C(C)(C)C)CCC1=O
InChIInChI=1S/C15H24O4/c1-15(2,3)10-5-6-12(16)11(9-10)13(17)7-8-14(18)19-4/h10-11H,5-9H2,1-4H3
InChIKeyGQSGRBJBVRZPHM-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
CID 28744023
methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
CID 134859883
cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
CID 132558132
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
CID 144805650
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
methyl 3-[(4-tert-butylcyclohexyl)amino]propanoate
CID 43139776
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate
CID 86087794

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate (CID 15367258) is methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate is COC(=O)CCC(=O)C1CC(C(C)(C)C)CCC1=O.
What is the InChIKey of methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate?
The InChIKey is GQSGRBJBVRZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-15(2,3)10-5-6-12(16)11(9-10)13(17)7-8-14(18)19-4/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate?
methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate has a molecular weight of 268.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate is sourced from PubChem (CID 15367258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).