1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one

C13H17ClO2 — CID 78949200

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
SMILESCc1cc(OCC(=O)C(C)C)cc(C)c1Cl
InChIInChI=1S/C13H17ClO2/c1-8(2)12(15)7-16-11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3
InChIKeyFZZCBPKSBNIURP-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.56
Rot. Bonds4

About 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one

1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one (PubChem CID 78949200) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
PubChem CID78949200
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one
SMILESCc1cc(OCC(=O)C(C)C)cc(C)c1Cl
InChIInChI=1S/C13H17ClO2/c1-8(2)12(15)7-16-11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3
InChIKeyFZZCBPKSBNIURP-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
1-(4-chloro-3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107508114
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
CID 108538493
2-(4-chloro-3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 873694
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-ethoxyacetohydrazide
CID 17140821
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
2-(4-chloro-3,5-dimethylphenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28567363
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-phenylpropyl)acetamide
CID 133164501
2-(4-chloro-3,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28567361
N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925197

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one (CID 78949200) is 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one is Cc1cc(OCC(=O)C(C)C)cc(C)c1Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one?
The InChIKey is FZZCBPKSBNIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-8(2)12(15)7-16-11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one?
1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one has a molecular weight of 240.73 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenoxy)-3-methylbutan-2-one is sourced from PubChem (CID 78949200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).