1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone

C14H20O3 — CID 114447778

IUPAC1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(C)(O)C(C)C)c1
InChIInChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-7-5-6-12(8-13)11(3)15/h5-8,10,16H,9H2,1-4H3
InChIKeyJEIHAQKPEMRUQI-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.67
Rot. Bonds5

About 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone

1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone (PubChem CID 114447778) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
PubChem CID114447778
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(C)(O)C(C)C)c1
InChIInChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-7-5-6-12(8-13)11(3)15/h5-8,10,16H,9H2,1-4H3
InChIKeyJEIHAQKPEMRUQI-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(2-hydroxy-2,3-dimethylbutoxy)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

3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
CID 79623207
1-(3-bromophenoxy)-2,3-dimethylbutan-2-ol
CID 114447732
1-[3-[(1R)-1-hydroxyethyl]phenoxy]-2,3-dimethylbutan-2-ol
CID 104930630
1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 104922117
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
1-[3-(3-bromo-2-methylpropoxy)phenyl]ethanone
CID 64996193
1-[3-(3,3-difluorobutoxy)phenyl]ethanone
CID 84691840
3-ethoxy-N-(2-hydroxy-2,3-dimethylbutyl)benzamide
CID 111484140
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-[[hydroxy(dimethyl)-λ4-sulfanyl]methoxy]phenyl]ethanone
CID 144853014
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone (CID 114447778) is 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone is CC(=O)c1cccc(OCC(C)(O)C(C)C)c1.
What is the InChIKey of 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The InChIKey is JEIHAQKPEMRUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-7-5-6-12(8-13)11(3)15/h5-8,10,16H,9H2,1-4H3.
What are the key properties of 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone is sourced from PubChem (CID 114447778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).