2-(4-chlorophenyl)butan-2-yl acetate

C12H15ClO2 — CID 177419168

IUPAC2-(4-chlorophenyl)butan-2-yl acetate
SMILESCCC(C)(OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c1-4-12(3,15-9(2)14)10-5-7-11(13)8-6-10/h5-8H,4H2,1-3H3
InChIKeyQOHPULZDOMUUSJ-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.53
Rot. Bonds3

About 2-(4-chlorophenyl)butan-2-yl acetate

2-(4-chlorophenyl)butan-2-yl acetate (PubChem CID 177419168) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)butan-2-yl acetate.

Molecular Properties

Compound Name2-(4-chlorophenyl)butan-2-yl acetate
PubChem CID177419168
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-(4-chlorophenyl)butan-2-yl acetate
SMILESCCC(C)(OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c1-4-12(3,15-9(2)14)10-5-7-11(13)8-6-10/h5-8H,4H2,1-3H3
InChIKeyQOHPULZDOMUUSJ-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-phenylbutan-2-yl ethaneperoxoate
CID 167293135
(3R)-3-(4-chlorophenyl)-3-fluorobutan-2-one
CID 125488677
1,1-bis(4-chlorophenyl)ethyl 2,2,2-trifluoroacetate
CID 91751426
tert-butyl (2S)-2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 138979093
2-phenylpent-4-en-2-yl acetate
CID 15164764
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one
CID 142471555
2-(4-chlorophenyl)propan-2-yl 2-aminoacetate
CID 175017464
1-chloro-4-(2-chlorobutan-2-yl)benzene
CID 71318161
1-(1-bromo-2-ethoxypropan-2-yl)-4-chlorobenzene
CID 73333167

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)butan-2-yl acetate?
The IUPAC name of 2-(4-chlorophenyl)butan-2-yl acetate (CID 177419168) is 2-(4-chlorophenyl)butan-2-yl acetate.
What is the SMILES notation for 2-(4-chlorophenyl)butan-2-yl acetate?
The canonical SMILES for 2-(4-chlorophenyl)butan-2-yl acetate is CCC(C)(OC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)butan-2-yl acetate?
The InChIKey is QOHPULZDOMUUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-4-12(3,15-9(2)14)10-5-7-11(13)8-6-10/h5-8H,4H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)butan-2-yl acetate?
2-(4-chlorophenyl)butan-2-yl acetate has a molecular weight of 226.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)butan-2-yl acetate is sourced from PubChem (CID 177419168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).