methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate

C14H20O5 — CID 66289003

IUPACmethyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
SMILESCOC(=O)C(O)C(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20O5/c1-9(13(15)14(16)19-4)7-10-5-6-11(17-2)12(8-10)18-3/h5-6,8-9,13,15H,7H2,1-4H3
InChIKeyCMNUWHQCOIAKJD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.42
Rot. Bonds6

About methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate

methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate (PubChem CID 66289003) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
PubChem CID66289003
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
SMILESCOC(=O)C(O)C(C)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20O5/c1-9(13(15)14(16)19-4)7-10-5-6-11(17-2)12(8-10)18-3/h5-6,8-9,13,15H,7H2,1-4H3
InChIKeyCMNUWHQCOIAKJD-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propanamide
CID 43545329
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate (CID 66289003) is methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate is COC(=O)C(O)C(C)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate?
The InChIKey is CMNUWHQCOIAKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(13(15)14(16)19-4)7-10-5-6-11(17-2)12(8-10)18-3/h5-6,8-9,13,15H,7H2,1-4H3.
What are the key properties of methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate?
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate has a molecular weight of 268.31 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 66289003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).