1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone

C14H20O3 — CID 114493917

IUPAC1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone
SMILESCCC(C)(O)COc1ccc(C)cc1C(C)=O
InChIInChI=1S/C14H20O3/c1-5-14(4,16)9-17-13-7-6-10(2)8-12(13)11(3)15/h6-8,16H,5,9H2,1-4H3
InChIKeyIYEFOQLFKIHGAC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.74
Rot. Bonds5

About 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone

1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone (PubChem CID 114493917) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone
PubChem CID114493917
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone
SMILESCCC(C)(O)COc1ccc(C)cc1C(C)=O
InChIInChI=1S/C14H20O3/c1-5-14(4,16)9-17-13-7-6-10(2)8-12(13)11(3)15/h6-8,16H,5,9H2,1-4H3
InChIKeyIYEFOQLFKIHGAC-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-[(tert-butylamino)methyl]-4-methylphenoxy]-2-methylbutan-2-ol
CID 114492105
2-(2-acetyl-4-methylphenoxy)-N-tert-butylacetamide
CID 43388654
propan-2-yl 2-(2-acetyl-4-methylphenoxy)acetate
CID 54942552
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
1-[5-methyl-2-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]ethanone
CID 63902310
2-(2-acetyl-4-methylphenoxy)-N-pentan-3-ylacetamide
CID 60627416
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869
2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid
CID 79680211
1-[2-[(1-hydroxycyclopentyl)methoxy]-5-methylphenyl]ethanone
CID 65210652
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-methylphenyl]ethanone
CID 106863595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone?
The IUPAC name of 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone (CID 114493917) is 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone?
The canonical SMILES for 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone is CCC(C)(O)COc1ccc(C)cc1C(C)=O.
What is the InChIKey of 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone?
The InChIKey is IYEFOQLFKIHGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-14(4,16)9-17-13-7-6-10(2)8-12(13)11(3)15/h6-8,16H,5,9H2,1-4H3.
What are the key properties of 1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone?
1-[2-(2-hydroxy-2-methylbutoxy)-5-methylphenyl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 2.74, 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)-5-methylphenyl]ethanone is sourced from PubChem (CID 114493917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).