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

C15H22O3 — CID 163399694

IUPACethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
SMILESCC.CC(=O)Oc1ccc(CC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O3.C2H6/c1-9(2)13(15)8-11-4-6-12(7-5-11)16-10(3)14;1-2/h4-7,9H,8H2,1-3H3;1-2H3
InChIKeyZUYGRTDEMKETOR-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.41
Rot. Bonds4

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

ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate (PubChem CID 163399694) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate.

Molecular Properties

Compound Nameethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
PubChem CID163399694
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
SMILESCC.CC(=O)Oc1ccc(CC(=O)C(C)C)cc1
InChIInChI=1S/C13H16O3.C2H6/c1-9(2)13(15)8-11-4-6-12(7-5-11)16-10(3)14;1-2/h4-7,9H,8H2,1-3H3;1-2H3
InChIKeyZUYGRTDEMKETOR-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.41
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

[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
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 ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate?
The IUPAC name of ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate (CID 163399694) is ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate.
What is the SMILES notation for ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate?
The canonical SMILES for ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate is CC.CC(=O)Oc1ccc(CC(=O)C(C)C)cc1.
What is the InChIKey of ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate?
The InChIKey is ZUYGRTDEMKETOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C2H6/c1-9(2)13(15)8-11-4-6-12(7-5-11)16-10(3)14;1-2/h4-7,9H,8H2,1-3H3;1-2H3.
What are the key properties of ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate?
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate is sourced from PubChem (CID 163399694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).