methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate

C13H18O4 — CID 82347001

IUPACmethyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
SMILESCOC(=O)CCC(O)c1cc(C)ccc1OC
InChIInChI=1S/C13H18O4/c1-9-4-6-12(16-2)10(8-9)11(14)5-7-13(15)17-3/h4,6,8,11,14H,5,7H2,1-3H3
InChIKeyHTOJHRVCZFEMOE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.99
Rot. Bonds5

About methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate

methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate (PubChem CID 82347001) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
PubChem CID82347001
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
SMILESCOC(=O)CCC(O)c1cc(C)ccc1OC
InChIInChI=1S/C13H18O4/c1-9-4-6-12(16-2)10(8-9)11(14)5-7-13(15)17-3/h4,6,8,11,14H,5,7H2,1-3H3
InChIKeyHTOJHRVCZFEMOE-UHFFFAOYSA-N
XLogP1.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-4-(2-methoxy-5-methylphenyl)-N-propan-2-ylbutanamide
CID 112510957
methyl 5-(2-ethoxy-5-methylphenyl)-5-hydroxypentanoate
CID 82347110
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
1-(2-methoxy-5-methylphenyl)pentan-1-ol
CID 61080930
1-(aziridin-1-yl)-5-hydroxy-5-(2-methoxy-5-methylphenyl)pentan-1-one
CID 112510811
1-(2-methoxy-5-methylphenyl)decan-1-ol
CID 65427724
methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate
CID 64612897
methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
CID 64675155
1,2-bis(2-methoxy-5-methylphenyl)ethanol
CID 115781516
2-(tert-butylamino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60901325
2-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 61081695
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate?
The IUPAC name of methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate (CID 82347001) is methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate.
What is the SMILES notation for methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate?
The canonical SMILES for methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate is COC(=O)CCC(O)c1cc(C)ccc1OC.
What is the InChIKey of methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate?
The InChIKey is HTOJHRVCZFEMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-4-6-12(16-2)10(8-9)11(14)5-7-13(15)17-3/h4,6,8,11,14H,5,7H2,1-3H3.
What are the key properties of methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate?
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate has a molecular weight of 238.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate is sourced from PubChem (CID 82347001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).