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

C12H16O4 — CID 130440860

IUPAC(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
SMILESCOc1ccc(C[C@@H](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/t10-/m1/s1
InChIKeyPTJINPZIBFCVBG-SNVBAGLBSA-N
MW224.26 g/mol
LogP1.20
Rot. Bonds5

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

(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one (PubChem CID 130440860) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
PubChem CID130440860
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
SMILESCOc1ccc(C[C@@H](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/t10-/m1/s1
InChIKeyPTJINPZIBFCVBG-SNVBAGLBSA-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

4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(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 (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one?
The IUPAC name of (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one (CID 130440860) is (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one.
What is the SMILES notation for (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one?
The canonical SMILES for (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one is COc1ccc(C[C@@H](O)C(C)=O)cc1OC.
What is the InChIKey of (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one?
The InChIKey is PTJINPZIBFCVBG-SNVBAGLBSA-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/t10-/m1/s1.
What are the key properties of (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one?
(3R)-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 (3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one is sourced from PubChem (CID 130440860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).