methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate

C13H18O5 — CID 171895537

IUPACmethyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(CO)cc1C
InChIInChI=1S/C13H18O5/c1-8-5-9(7-14)3-4-10(8)13(17)11(15)6-12(16)18-2/h3-5,11,13-15,17H,6-7H2,1-2H3
InChIKeyCNBWHNRUNULVBK-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.44
Rot. Bonds5

About methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate

methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate (PubChem CID 171895537) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
PubChem CID171895537
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(CO)cc1C
InChIInChI=1S/C13H18O5/c1-8-5-9(7-14)3-4-10(8)13(17)11(15)6-12(16)18-2/h3-5,11,13-15,17H,6-7H2,1-2H3
InChIKeyCNBWHNRUNULVBK-UHFFFAOYSA-N
XLogP0.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 2,3-dihydroxy-3-[5-(hydroxymethyl)-2-methylphenyl]propanoate
CID 171864006
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
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-[5-(hydroxymethyl)-3-pyridinyl]butanoate
CID 171895362
2-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorophenyl]acetic acid
CID 171896129
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate (CID 171895537) is methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate is COC(=O)CC(O)C(O)c1ccc(CO)cc1C.
What is the InChIKey of methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate?
The InChIKey is CNBWHNRUNULVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8-5-9(7-14)3-4-10(8)13(17)11(15)6-12(16)18-2/h3-5,11,13-15,17H,6-7H2,1-2H3.
What are the key properties of methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate?
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate has a molecular weight of 254.28 g/mol, XLogP of 0.44, 5 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-[4-(hydroxymethyl)-2-methylphenyl]butanoate is sourced from PubChem (CID 171895537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).