1-hydroxy-4-(4-methylphenoxy)butan-2-one

C11H14O3 — CID 95437360

IUPAC1-hydroxy-4-(4-methylphenoxy)butan-2-one
SMILESCc1ccc(OCCC(=O)CO)cc1
InChIInChI=1S/C11H14O3/c1-9-2-4-11(5-3-9)14-7-6-10(13)8-12/h2-5,12H,6-8H2,1H3
InChIKeyNSVMPHZXYYBJIA-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.33
Rot. Bonds5

About 1-hydroxy-4-(4-methylphenoxy)butan-2-one

1-hydroxy-4-(4-methylphenoxy)butan-2-one (PubChem CID 95437360) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-hydroxy-4-(4-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-hydroxy-4-(4-methylphenoxy)butan-2-one
PubChem CID95437360
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-hydroxy-4-(4-methylphenoxy)butan-2-one
SMILESCc1ccc(OCCC(=O)CO)cc1
InChIInChI=1S/C11H14O3/c1-9-2-4-11(5-3-9)14-7-6-10(13)8-12/h2-5,12H,6-8H2,1H3
InChIKeyNSVMPHZXYYBJIA-UHFFFAOYSA-N
XLogP1.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
2-hydroxy-N-methyl-N-[3-(4-methylphenoxy)propyl]acetamide
CID 142802550
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
N-methoxy-3-(4-methylphenoxy)propanamide
CID 60716976
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
N-(1-hydroxypropan-2-yl)-N-methyl-3-(4-methylphenoxy)propanamide
CID 112548211
3-[4-(4-methylphenyl)phenoxy]propanehydrazide
CID 63568541
1-(2-ethyl-5-fluorophenyl)-4-(4-methylphenoxy)butan-2-one
CID 161319031
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-[methyl-[3-(4-methylphenoxy)propanoyl]amino]acetic acid
CID 43239733

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(4-methylphenoxy)butan-2-one?
The IUPAC name of 1-hydroxy-4-(4-methylphenoxy)butan-2-one (CID 95437360) is 1-hydroxy-4-(4-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-hydroxy-4-(4-methylphenoxy)butan-2-one?
The canonical SMILES for 1-hydroxy-4-(4-methylphenoxy)butan-2-one is Cc1ccc(OCCC(=O)CO)cc1.
What is the InChIKey of 1-hydroxy-4-(4-methylphenoxy)butan-2-one?
The InChIKey is NSVMPHZXYYBJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-9-2-4-11(5-3-9)14-7-6-10(13)8-12/h2-5,12H,6-8H2,1H3.
What are the key properties of 1-hydroxy-4-(4-methylphenoxy)butan-2-one?
1-hydroxy-4-(4-methylphenoxy)butan-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(4-methylphenoxy)butan-2-one is sourced from PubChem (CID 95437360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).