1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one

C14H19ClO2 — CID 82266724

IUPAC1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
SMILESCCCC(=O)c1c(C)c(Cl)cc(C)c1OCC
InChIInChI=1S/C14H19ClO2/c1-5-7-12(16)13-10(4)11(15)8-9(3)14(13)17-6-2/h8H,5-7H2,1-4H3
InChIKeyPLWFOWDUWHWFTH-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.34
Rot. Bonds5

About 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one

1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one (PubChem CID 82266724) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
PubChem CID82266724
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
SMILESCCCC(=O)c1c(C)c(Cl)cc(C)c1OCC
InChIInChI=1S/C14H19ClO2/c1-5-7-12(16)13-10(4)11(15)8-9(3)14(13)17-6-2/h8H,5-7H2,1-4H3
InChIKeyPLWFOWDUWHWFTH-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-ethoxy-3,6-dimethylbenzamide
CID 82266739
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)butan-1-one
CID 82266800
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
6-(5-chloro-2-ethoxy-3,6-dimethylphenyl)-2-methylhexan-3-one
CID 83940616
3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one
CID 82266880
3-chloro-2-ethoxy-5,6-dimethylbenzaldehyde
CID 171085182
1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266700
5-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentan-2-one
CID 83940685
6-chloro-3,4-diethoxy-2-methylbenzoic acid
CID 140590154
1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
CID 15579956
ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
CID 117400263

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one?
The IUPAC name of 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one (CID 82266724) is 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one is CCCC(=O)c1c(C)c(Cl)cc(C)c1OCC.
What is the InChIKey of 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one?
The InChIKey is PLWFOWDUWHWFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-5-7-12(16)13-10(4)11(15)8-9(3)14(13)17-6-2/h8H,5-7H2,1-4H3.
What are the key properties of 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one?
1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one has a molecular weight of 254.76 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one is sourced from PubChem (CID 82266724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).