1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one

C13H17ClO2 — CID 116747032

IUPAC1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one
SMILESCCOC(C)(CC)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-4-13(3,16-5-2)12(15)10-7-6-8-11(14)9-10/h6-9H,4-5H2,1-3H3
InChIKeyPLICYGONRSLSBA-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.73
Rot. Bonds5

About 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one

1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one (PubChem CID 116747032) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one
PubChem CID116747032
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one
SMILESCCOC(C)(CC)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-4-13(3,16-5-2)12(15)10-7-6-8-11(14)9-10/h6-9H,4-5H2,1-3H3
InChIKeyPLICYGONRSLSBA-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one
CID 116573703
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one
CID 164761370
(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
2-ethoxy-1-(3-ethylphenyl)-2-methylpropan-1-one
CID 116710309
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-bromo-1-(3-chlorophenyl)-2,2-difluoropropan-1-one
CID 172583655
2-ethoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
CID 116746948
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one (CID 116747032) is 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one is CCOC(C)(CC)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one?
The InChIKey is PLICYGONRSLSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-13(3,16-5-2)12(15)10-7-6-8-11(14)9-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one?
1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one has a molecular weight of 240.73 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-ethoxy-2-methylbutan-1-one is sourced from PubChem (CID 116747032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).