methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate

C13H18O5 — CID 66289214

IUPACmethyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
SMILESCOC(=O)C(O)C(C)c1cc(OC)ccc1OC
InChIInChI=1S/C13H18O5/c1-8(12(14)13(15)18-4)10-7-9(16-2)5-6-11(10)17-3/h5-8,12,14H,1-4H3
InChIKeyOTGDWDWYZSOJTQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.34
Rot. Bonds5

About methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate

methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate (PubChem CID 66289214) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
PubChem CID66289214
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
SMILESCOC(=O)C(O)C(C)c1cc(OC)ccc1OC
InChIInChI=1S/C13H18O5/c1-8(12(14)13(15)18-4)10-7-9(16-2)5-6-11(10)17-3/h5-8,12,14H,1-4H3
InChIKeyOTGDWDWYZSOJTQ-UHFFFAOYSA-N
XLogP1.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
CID 112501653
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
2-(2,5-dimethoxyphenyl)-2-(methylamino)acetamide
CID 60795865
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-ol
CID 6080
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160952
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
CID 69267988
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
CID 119287235

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate?
The IUPAC name of methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate (CID 66289214) is methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate.
What is the SMILES notation for methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate?
The canonical SMILES for methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate is COC(=O)C(O)C(C)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate?
The InChIKey is OTGDWDWYZSOJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(12(14)13(15)18-4)10-7-9(16-2)5-6-11(10)17-3/h5-8,12,14H,1-4H3.
What are the key properties of methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate?
methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate has a molecular weight of 254.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate is sourced from PubChem (CID 66289214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).