3-[4-(2-hydroxyethyl)phenoxy]butan-2-one

C12H16O3 — CID 107709225

IUPAC3-[4-(2-hydroxyethyl)phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(CCO)cc1
InChIInChI=1S/C12H16O3/c1-9(14)10(2)15-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-8H2,1-2H3
InChIKeyDTQCGEACUQRMOA-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds5

About 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one

3-[4-(2-hydroxyethyl)phenoxy]butan-2-one (PubChem CID 107709225) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)phenoxy]butan-2-one
PubChem CID107709225
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-[4-(2-hydroxyethyl)phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(CCO)cc1
InChIInChI=1S/C12H16O3/c1-9(14)10(2)15-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-8H2,1-2H3
InChIKeyDTQCGEACUQRMOA-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 107708333
(3R)-3-[4-[(2S)-3-oxobutan-2-yl]oxyphenoxy]butan-2-one
CID 1489408
2-[4-(2-hydroxyethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 107709553
2-[4-(2-hydroxyethyl)phenoxy]-1-piperazin-1-ylpropan-1-one
CID 107708897
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
(2R)-2-[4-(3-oxobutyl)phenoxy]propanamide
CID 28825316
(2R)-2-(4-propylphenoxy)propanoyl chloride
CID 86712374
3-[4-(4-bromophenyl)phenoxy]butan-2-one
CID 62033260
2-[4-(hydroxymethyl)phenoxy]propanamide
CID 43082830
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
4-(4-propan-2-yloxyphenyl)butan-2-one
CID 24710648
N,N-dimethyl-2-[4-(3-oxobutyl)phenoxy]propanamide
CID 43085576

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one?
The IUPAC name of 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one (CID 107709225) is 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one?
The canonical SMILES for 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one is CC(=O)C(C)Oc1ccc(CCO)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one?
The InChIKey is DTQCGEACUQRMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(14)10(2)15-12-5-3-11(4-6-12)7-8-13/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one?
3-[4-(2-hydroxyethyl)phenoxy]butan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)phenoxy]butan-2-one is sourced from PubChem (CID 107709225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).