1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one

C12H15ClO2 — CID 79396132

IUPAC1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
SMILESCc1cc(Cl)ccc1OCC(=O)C(C)C
InChIInChI=1S/C12H15ClO2/c1-8(2)11(14)7-15-12-5-4-10(13)6-9(12)3/h4-6,8H,7H2,1-3H3
InChIKeySGLGKXHSYUNYDX-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.25
Rot. Bonds4

About 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one

1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one (PubChem CID 79396132) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
PubChem CID79396132
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
SMILESCc1cc(Cl)ccc1OCC(=O)C(C)C
InChIInChI=1S/C12H15ClO2/c1-8(2)11(14)7-15-12-5-4-10(13)6-9(12)3/h4-6,8H,7H2,1-3H3
InChIKeySGLGKXHSYUNYDX-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
2-(4-chloro-2-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 4805018
[[2-(4-chloro-2-methylphenoxy)acetyl]amino] acetate
CID 154313785
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9299910
3-amino-1-(4-chloro-2-methylphenoxy)-4-hydroxy-4-phenylbutan-2-one
CID 68628442
2-(4-chloro-2-methylphenoxy)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 40585331

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one?
The IUPAC name of 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one (CID 79396132) is 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one is Cc1cc(Cl)ccc1OCC(=O)C(C)C.
What is the InChIKey of 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one?
The InChIKey is SGLGKXHSYUNYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8(2)11(14)7-15-12-5-4-10(13)6-9(12)3/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one?
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one has a molecular weight of 226.70 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one is sourced from PubChem (CID 79396132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).