tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate

C16H22O3 — CID 66337976

IUPACtert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
SMILESCc1cccc(CC(=O)C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22O3/c1-11-7-6-8-13(9-11)10-14(17)12(2)15(18)19-16(3,4)5/h6-9,12H,10H2,1-5H3
InChIKeyCLKTYNNAYGDSIB-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate

tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate (PubChem CID 66337976) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
PubChem CID66337976
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nametert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
SMILESCc1cccc(CC(=O)C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22O3/c1-11-7-6-8-13(9-11)10-14(17)12(2)15(18)19-16(3,4)5/h6-9,12H,10H2,1-5H3
InChIKeyCLKTYNNAYGDSIB-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-(3-methylphenyl)butan-2-one
CID 79616168
3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
CID 82806413
1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one
CID 129106791
tert-butyl N-[3-(3-methylphenyl)-2-oxopropyl]carbamate
CID 59029479
2-[2-(3-methylphenyl)acetyl]propanedinitrile
CID 123474618
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
CID 130562184
(2R)-2-amino-2-methyl-3-(3-methylphenyl)propanamide
CID 101024424
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate?
The IUPAC name of tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate (CID 66337976) is tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate is Cc1cccc(CC(=O)C(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate?
The InChIKey is CLKTYNNAYGDSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-7-6-8-13(9-11)10-14(17)12(2)15(18)19-16(3,4)5/h6-9,12H,10H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate?
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate has a molecular weight of 262.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate is sourced from PubChem (CID 66337976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).