4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one

C12H16O4 — CID 86067899

IUPAC4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
SMILESCOc1cc(CCC(C)=O)cc(O)c1OC
InChIInChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(14)12(16-3)11(7-9)15-2/h6-7,14H,4-5H2,1-3H3
InChIKeyHPJRLEYPKSKARF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.93
Rot. Bonds5

About 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one

4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one (PubChem CID 86067899) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
PubChem CID86067899
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
SMILESCOc1cc(CCC(C)=O)cc(O)c1OC
InChIInChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(14)12(16-3)11(7-9)15-2/h6-7,14H,4-5H2,1-3H3
InChIKeyHPJRLEYPKSKARF-UHFFFAOYSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
2-(3-hydroxy-4,5-dimethoxyphenyl)ethylazanium
CID 86311037
N-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]butanamide
CID 15341354
5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenol
CID 171933718
4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one
CID 82184694
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
1,2,3-trimethoxy-5-(3-methylbut-3-enyl)benzene
CID 146002715
5-hydroxy-2-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]-4-oxopentanoic acid
CID 175274460

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one?
The IUPAC name of 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one (CID 86067899) is 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one.
What is the SMILES notation for 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one?
The canonical SMILES for 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one is COc1cc(CCC(C)=O)cc(O)c1OC.
What is the InChIKey of 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one?
The InChIKey is HPJRLEYPKSKARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)4-5-9-6-10(14)12(16-3)11(7-9)15-2/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one?
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one is sourced from PubChem (CID 86067899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).