4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one

C12H16O4 — CID 24859749

IUPAC4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
SMILESCOc1ccc(C(O)CC(C)=O)cc1OC
InChIInChI=1S/C12H16O4/c1-8(13)6-10(14)9-4-5-11(15-2)12(7-9)16-3/h4-5,7,10,14H,6H2,1-3H3
InChIKeyHJRSINMCAQNUPJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.72
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one

4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one (PubChem CID 24859749) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
PubChem CID24859749
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
SMILESCOc1ccc(C(O)CC(C)=O)cc1OC
InChIInChI=1S/C12H16O4/c1-8(13)6-10(14)9-4-5-11(15-2)12(7-9)16-3/h4-5,7,10,14H,6H2,1-3H3
InChIKeyHJRSINMCAQNUPJ-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl] acetate
CID 174288850
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-N,N-di(propan-2-yl)propanamide
CID 162405136
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1-(3,4-dimethoxyphenyl)-3-methylidenepentan-1-ol
CID 66044092
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one (CID 24859749) is 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one is COc1ccc(C(O)CC(C)=O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one?
The InChIKey is HJRSINMCAQNUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)6-10(14)9-4-5-11(15-2)12(7-9)16-3/h4-5,7,10,14H,6H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one?
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one is sourced from PubChem (CID 24859749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).