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

C12H16O4 — CID 11276143

IUPAC4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
SMILESCOc1ccc(CC(O)C(C)=O)cc1OC
InChIInChI=1S/C12H16O4/c1-8(13)10(14)6-9-4-5-11(15-2)12(7-9)16-3/h4-5,7,10,14H,6H2,1-3H3
InChIKeyPTJINPZIBFCVBG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.20
Rot. Bonds5

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

4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one (PubChem CID 11276143) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
PubChem CID11276143
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
SMILESCOc1ccc(CC(O)C(C)=O)cc1OC
InChIInChI=1S/C12H16O4/c1-8(13)10(14)6-9-4-5-11(15-2)12(7-9)16-3/h4-5,7,10,14H,6H2,1-3H3
InChIKeyPTJINPZIBFCVBG-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one (CID 11276143) is 4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one is COc1ccc(CC(O)C(C)=O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one?
The InChIKey is PTJINPZIBFCVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)10(14)6-9-4-5-11(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)-3-hydroxybutan-2-one?
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.20, 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)-3-hydroxybutan-2-one is sourced from PubChem (CID 11276143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).