4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one

C11H13ClO3 — CID 58234227

IUPAC4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
SMILESCC(=O)C(C)(O)COc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c1-8(13)11(2,14)7-15-10-5-3-9(12)4-6-10/h3-6,14H,7H2,1-2H3
InChIKeyRMFCXUJCVBJARH-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.06
Rot. Bonds4

About 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one

4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one (PubChem CID 58234227) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
PubChem CID58234227
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Name4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
SMILESCC(=O)C(C)(O)COc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c1-8(13)11(2,14)7-15-10-5-3-9(12)4-6-10/h3-6,14H,7H2,1-2H3
InChIKeyRMFCXUJCVBJARH-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
3-(4-aminophenoxy)-2-hydroxy-2-methylpropanoic acid
CID 86092479
N-[4-(2-hydroxy-2-methylpropoxy)phenyl]acetamide
CID 60879910
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79290860
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110229
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793
[1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-4-ylmethyl)butan-2-yl] acetate
CID 70465769
1-chloro-4-(2-chloro-2-methyl-3-nitrosobutoxy)benzene
CID 21316477
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid
CID 54524347

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one (CID 58234227) is 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one is CC(=O)C(C)(O)COc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one?
The InChIKey is RMFCXUJCVBJARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-8(13)11(2,14)7-15-10-5-3-9(12)4-6-10/h3-6,14H,7H2,1-2H3.
What are the key properties of 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one?
4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one has a molecular weight of 228.68 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 58234227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).