tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate

C20H28O5 — CID 139712070

IUPACtert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)c1ccc(CC(C)(C(C)=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28O5/c1-13(17(22)24-7)16-10-8-15(9-11-16)12-20(6,14(2)21)18(23)25-19(3,4)5/h8-11,13H,12H2,1-7H3
InChIKeyGJRAUUWKZDOGEC-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.44
Rot. Bonds6

About tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate

tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate (PubChem CID 139712070) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate
PubChem CID139712070
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Nametert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)c1ccc(CC(C)(C(C)=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28O5/c1-13(17(22)24-7)16-10-8-15(9-11-16)12-20(6,14(2)21)18(23)25-19(3,4)5/h8-11,13H,12H2,1-7H3
InChIKeyGJRAUUWKZDOGEC-UHFFFAOYSA-N
XLogP3.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
methyl 2-(4-aminophenyl)propanoate
CID 3016109
tert-butyl (2R)-2-(4-aminophenyl)propanoate
CID 177349025
methyl (2R)-2-[4-(4-hydroxybutyl)phenyl]propanoate
CID 129363390
methyl 2-[4-(propylaminomethyl)phenyl]propanoate
CID 143449140
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate
CID 129385998
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
methyl 2-[4-(carbamoylamino)phenyl]propanoate
CID 67303594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate (CID 139712070) is tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate is COC(=O)C(C)c1ccc(CC(C)(C(C)=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate?
The InChIKey is GJRAUUWKZDOGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-13(17(22)24-7)16-10-8-15(9-11-16)12-20(6,14(2)21)18(23)25-19(3,4)5/h8-11,13H,12H2,1-7H3.
What are the key properties of tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate?
tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate has a molecular weight of 348.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate is sourced from PubChem (CID 139712070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).