methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate

C12H16O5 — CID 171895218

IUPACmethyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C)cc1O
InChIInChI=1S/C12H16O5/c1-7-3-4-8(9(13)5-7)12(16)10(14)6-11(15)17-2/h3-5,10,12-14,16H,6H2,1-2H3
InChIKeyUDNVWDWCBVIGSM-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.66
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate

methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate (PubChem CID 171895218) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
PubChem CID171895218
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C)cc1O
InChIInChI=1S/C12H16O5/c1-7-3-4-8(9(13)5-7)12(16)10(14)6-11(15)17-2/h3-5,10,12-14,16H,6H2,1-2H3
InChIKeyUDNVWDWCBVIGSM-UHFFFAOYSA-N
XLogP0.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanamide
CID 171898801
3-amino-1-(2-hydroxy-4-methylphenyl)propane-1,2-diol
CID 170827678
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(2,4-dimethylphenyl)-4-hydroxy-3-(methylamino)butanoate
CID 82349770
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate (CID 171895218) is methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate is COC(=O)CC(O)C(O)c1ccc(C)cc1O.
What is the InChIKey of methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate?
The InChIKey is UDNVWDWCBVIGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-3-4-8(9(13)5-7)12(16)10(14)6-11(15)17-2/h3-5,10,12-14,16H,6H2,1-2H3.
What are the key properties of methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate?
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate has a molecular weight of 240.25 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate is sourced from PubChem (CID 171895218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).