methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate

C14H20O5 — CID 62395093

IUPACmethyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H20O5/c1-5-10(14(16)19-4)13(15)11-8-9(17-2)6-7-12(11)18-3/h6-8,10,13,15H,5H2,1-4H3
InChIKeyORLFYSFBPNEDPR-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.94
Rot. Bonds6

About methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate

methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate (PubChem CID 62395093) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
PubChem CID62395093
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
SMILESCCC(C(=O)OC)C(O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H20O5/c1-5-10(14(16)19-4)13(15)11-8-9(17-2)6-7-12(11)18-3/h6-8,10,13,15H,5H2,1-4H3
InChIKeyORLFYSFBPNEDPR-UHFFFAOYSA-N
XLogP1.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
CID 66289214
4-(2,5-dimethoxyphenyl)-3-(ethylamino)-4-hydroxybutanoic acid
CID 82348735
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
CID 96603983
1-(2,5-dimethoxyphenyl)-2-propylpentan-1-ol
CID 82988193
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348737
(2S)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-ethoxybutanamide
CID 94666737
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanol
CID 164893079
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate?
The IUPAC name of methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate (CID 62395093) is methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate.
What is the SMILES notation for methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate?
The canonical SMILES for methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate is CCC(C(=O)OC)C(O)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate?
The InChIKey is ORLFYSFBPNEDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-10(14(16)19-4)13(15)11-8-9(17-2)6-7-12(11)18-3/h6-8,10,13,15H,5H2,1-4H3.
What are the key properties of methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate?
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate has a molecular weight of 268.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate is sourced from PubChem (CID 62395093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).