tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate

C15H18O4 — CID 116836430

IUPACtert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate
SMILESCc1ccc(C(=O)CC(=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H18O4/c1-10-5-7-11(8-6-10)12(16)9-13(17)14(18)19-15(2,3)4/h5-8H,9H2,1-4H3
InChIKeyVGMWUTZWZWDCGC-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds4

About tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate

tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate (PubChem CID 116836430) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate
PubChem CID116836430
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nametert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate
SMILESCc1ccc(C(=O)CC(=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H18O4/c1-10-5-7-11(8-6-10)12(16)9-13(17)14(18)19-15(2,3)4/h5-8H,9H2,1-4H3
InChIKeyVGMWUTZWZWDCGC-UHFFFAOYSA-N
XLogP2.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
CID 118069401
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate
CID 46190446
tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
CID 71508348
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329
tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
CID 88874518
3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
CID 143097363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate (CID 116836430) is tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate is Cc1ccc(C(=O)CC(=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate?
The InChIKey is VGMWUTZWZWDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-5-7-11(8-6-10)12(16)9-13(17)14(18)19-15(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate?
tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate has a molecular weight of 262.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 116836430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).