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

C14H20O3 — CID 114447739

IUPAC1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC(C)(O)C(C)C
InChIInChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-8-6-5-7-12(13)11(3)15/h5-8,10,16H,9H2,1-4H3
InChIKeyIKTIYQQZLHSQBF-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.67
Rot. Bonds5

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

1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone (PubChem CID 114447739) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
PubChem CID114447739
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1OCC(C)(O)C(C)C
InChIInChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-8-6-5-7-12(13)11(3)15/h5-8,10,16H,9H2,1-4H3
InChIKeyIKTIYQQZLHSQBF-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

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Related Compounds

1-[2-(2-hydroxy-2-methylbutoxy)phenyl]ethanone
CID 114493911
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
2,3-dimethyl-1-phenoxybutan-2-ol
CID 114447731
sodium 2-(2-acetylphenoxy)acetate
CID 23600043
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
1-[2-(2-methylpentoxy)phenyl]ethanone
CID 62266405
2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid
CID 114491311
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-(2-hydroxy-2-phenylpropoxy)benzoic acid
CID 62374978
2-(2-acetylphenoxy)-N-pentan-2-ylacetamide
CID 60626000
2-(2-acetylphenoxy)-N-benzhydryl-N-methylacetamide
CID 112781539
1-[2-[3-(dimethylamino)-2-methylpropoxy]phenyl]ethanone
CID 82037382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone (CID 114447739) is 1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone is CC(=O)c1ccccc1OCC(C)(O)C(C)C.
What is the InChIKey of 1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The InChIKey is IKTIYQQZLHSQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)14(4,16)9-17-13-8-6-5-7-12(13)11(3)15/h5-8,10,16H,9H2,1-4H3.
What are the key properties of 1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
1-[2-(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-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone is sourced from PubChem (CID 114447739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).