tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate

C14H18O3 — CID 159057903

IUPACtert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CC=O)cc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)10-12-6-4-11(5-7-12)8-9-15/h4-7,9H,8,10H2,1-3H3
InChIKeyKJDUCJBUEDRIQG-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate

tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate (PubChem CID 159057903) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
PubChem CID159057903
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nametert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CC=O)cc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)10-12-6-4-11(5-7-12)8-9-15/h4-7,9H,8,10H2,1-3H3
InChIKeyKJDUCJBUEDRIQG-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
tert-butyl 2-[4-(1-hydroxycyclopropyl)phenyl]acetate
CID 118560566
tert-butyl 2-[4-[1-(hydroxyamino)ethyl]phenyl]acetate
CID 118421994
tert-butyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]acetate
CID 161289804
tert-butyl 2-[4-(1-methylcyclopropyl)phenyl]acetate
CID 118560274
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 10803655
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
tert-butyl 2-[4-[bis(2-hydroxyethyl)amino]phenyl]acetate
CID 10756299
tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate
CID 56989065
tert-butyl 2-[4-[2-(prop-2-enoylamino)ethyl]phenyl]acetate
CID 159935899
tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate
CID 160654875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate (CID 159057903) is tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(CC=O)cc1.
What is the InChIKey of tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate?
The InChIKey is KJDUCJBUEDRIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)17-13(16)10-12-6-4-11(5-7-12)8-9-15/h4-7,9H,8,10H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate?
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate has a molecular weight of 234.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate is sourced from PubChem (CID 159057903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).