1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone

C13H18O3 — CID 114493911

IUPAC1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone
SMILESCCC(C)(O)COc1ccccc1C(C)=O
InChIInChI=1S/C13H18O3/c1-4-13(3,15)9-16-12-8-6-5-7-11(12)10(2)14/h5-8,15H,4,9H2,1-3H3
InChIKeyUIZFSXZYGOCOSN-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.43
Rot. Bonds5

About 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone

1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone (PubChem CID 114493911) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone
PubChem CID114493911
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone
SMILESCCC(C)(O)COc1ccccc1C(C)=O
InChIInChI=1S/C13H18O3/c1-4-13(3,15)9-16-12-8-6-5-7-11(12)10(2)14/h5-8,15H,4,9H2,1-3H3
InChIKeyUIZFSXZYGOCOSN-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone
CID 114493917
1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 114447739
1-[2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 114494372
1-(2,3-dimethylphenoxy)-2-methylbutan-2-ol
CID 114495975
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
sodium 2-(2-acetylphenoxy)acetate
CID 23600043
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
propyl 2-(2-acetylphenoxy)acetate
CID 82312019
2-[2-(2-acetylphenoxy)ethylamino]-2-methylbutanoic acid
CID 79789400
2-(2-hydroxy-2-phenylpropoxy)benzoic acid
CID 62374978
2-methyl-1-[(2-methyl-3-pyridinyl)oxy]butan-2-ol
CID 114496106
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]phenyl]ethanone
CID 115942350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone (CID 114493911) is 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone is CCC(C)(O)COc1ccccc1C(C)=O.
What is the InChIKey of 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone?
The InChIKey is UIZFSXZYGOCOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-13(3,15)9-16-12-8-6-5-7-11(12)10(2)14/h5-8,15H,4,9H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone?
1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone has a molecular weight of 222.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone is sourced from PubChem (CID 114493911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).