1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone

C13H18O4 — CID 110017847

IUPAC1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone
SMILESCOc1ccc(OCC(C)(C)O)cc1C(C)=O
InChIInChI=1S/C13H18O4/c1-9(14)11-7-10(5-6-12(11)16-4)17-8-13(2,3)15/h5-7,15H,8H2,1-4H3
InChIKeyXVZYHMCKRXXVSM-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.05
Rot. Bonds5

About 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone

1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone (PubChem CID 110017847) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone
PubChem CID110017847
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone
SMILESCOc1ccc(OCC(C)(C)O)cc1C(C)=O
InChIInChI=1S/C13H18O4/c1-9(14)11-7-10(5-6-12(11)16-4)17-8-13(2,3)15/h5-7,15H,8H2,1-4H3
InChIKeyXVZYHMCKRXXVSM-UHFFFAOYSA-N
XLogP2.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]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-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
1-(3,4-dimethylphenoxy)-2-methylpropan-2-ol
CID 60878783
1-[5-[2-(2-fluorophenyl)-2-hydroxyethoxy]-2-methoxyphenyl]ethanone
CID 110017843
1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
CID 22961575
1-(3,5-dimethoxyphenoxy)-2-methylpropan-2-ol
CID 60878602
1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 104922117
2-(2-hydroxy-2-methylpropoxy)-5-methoxybenzaldehyde
CID 60884654
2-amino-1-(2,5-dimethoxyphenyl)-2-methylbutan-1-one
CID 116590395
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
N-[4-(2-hydroxy-2-methylpropoxy)phenyl]acetamide
CID 60879910

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone (CID 110017847) is 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone is COc1ccc(OCC(C)(C)O)cc1C(C)=O.
What is the InChIKey of 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone?
The InChIKey is XVZYHMCKRXXVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)11-7-10(5-6-12(11)16-4)17-8-13(2,3)15/h5-7,15H,8H2,1-4H3.
What are the key properties of 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone?
1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone has a molecular weight of 238.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroxy-2-methylpropoxy)-2-methoxyphenyl]ethanone is sourced from PubChem (CID 110017847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).