1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one

C12H16O3 — CID 129106791

IUPAC1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one
SMILESCCOC(O)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O3/c1-3-15-12(14)11(13)8-10-6-4-5-9(2)7-10/h4-7,12,14H,3,8H2,1-2H3
InChIKeyHESSCBJUFAFUNV-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.46
Rot. Bonds5

About 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one

1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one (PubChem CID 129106791) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one
PubChem CID129106791
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one
SMILESCCOC(O)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C12H16O3/c1-3-15-12(14)11(13)8-10-6-4-5-9(2)7-10/h4-7,12,14H,3,8H2,1-2H3
InChIKeyHESSCBJUFAFUNV-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
3-methoxy-1-(3-methylphenyl)butan-2-one
CID 79616168
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
2-[2-(3-methylphenyl)acetyl]propanedinitrile
CID 123474618
1,1-diethoxy-3-(3-methylphenyl)propan-2-ol
CID 79496151
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
3-ethoxy-1-(3-methylphenyl)pentan-2-ol
CID 116711208
azanium 2-(3-methylphenyl)acetate
CID 141323779
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(3-bromophenyl)-3-ethoxypentan-2-one
CID 116707451
1-(4-ethoxyphenyl)-2-(3-methylphenyl)ethanone
CID 62389764

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one?
The IUPAC name of 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one (CID 129106791) is 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one?
The canonical SMILES for 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one is CCOC(O)C(=O)Cc1cccc(C)c1.
What is the InChIKey of 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one?
The InChIKey is HESSCBJUFAFUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-12(14)11(13)8-10-6-4-5-9(2)7-10/h4-7,12,14H,3,8H2,1-2H3.
What are the key properties of 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one?
1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 129106791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).