[4-(3-methyl-2-oxobutyl)phenyl] acetate

C13H16O3 — CID 129154972

IUPAC[4-(3-methyl-2-oxobutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O3/c1-9(2)13(15)8-11-4-6-12(7-5-11)16-10(3)14/h4-7,9H,8H2,1-3H3
InChIKeyYJGDHRNMYXCDNW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.38
Rot. Bonds4

About [4-(3-methyl-2-oxobutyl)phenyl] acetate

[4-(3-methyl-2-oxobutyl)phenyl] acetate (PubChem CID 129154972) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [4-(3-methyl-2-oxobutyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-methyl-2-oxobutyl)phenyl] acetate
PubChem CID129154972
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[4-(3-methyl-2-oxobutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O3/c1-9(2)13(15)8-11-4-6-12(7-5-11)16-10(3)14/h4-7,9H,8H2,1-3H3
InChIKeyYJGDHRNMYXCDNW-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
[4-(propan-2-ylsulfanylmethyl)phenyl] acetate
CID 164769807
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
CID 10584569
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
[4-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]phenyl] acetate
CID 58743063

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2-oxobutyl)phenyl] acetate?
The IUPAC name of [4-(3-methyl-2-oxobutyl)phenyl] acetate (CID 129154972) is [4-(3-methyl-2-oxobutyl)phenyl] acetate.
What is the SMILES notation for [4-(3-methyl-2-oxobutyl)phenyl] acetate?
The canonical SMILES for [4-(3-methyl-2-oxobutyl)phenyl] acetate is CC(=O)Oc1ccc(CC(=O)C(C)C)cc1.
What is the InChIKey of [4-(3-methyl-2-oxobutyl)phenyl] acetate?
The InChIKey is YJGDHRNMYXCDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)13(15)8-11-4-6-12(7-5-11)16-10(3)14/h4-7,9H,8H2,1-3H3.
What are the key properties of [4-(3-methyl-2-oxobutyl)phenyl] acetate?
[4-(3-methyl-2-oxobutyl)phenyl] acetate has a molecular weight of 220.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-2-oxobutyl)phenyl] acetate is sourced from PubChem (CID 129154972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).