methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate

C13H18O4 — CID 55071607

IUPACmethyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc(O)cc1
InChIInChI=1S/C13H18O4/c1-8(2)11(13(16)17-3)12(15)9-4-6-10(14)7-5-9/h4-8,11-12,14-15H,1-3H3
InChIKeyYMYCITJTNDYPAP-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate

methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate (PubChem CID 55071607) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
PubChem CID55071607
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc(O)cc1
InChIInChI=1S/C13H18O4/c1-8(2)11(13(16)17-3)12(15)9-4-6-10(14)7-5-9/h4-8,11-12,14-15H,1-3H3
InChIKeyYMYCITJTNDYPAP-UHFFFAOYSA-N
XLogP1.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
CID 62396964
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl 2-amino-3-(4-hydroxyphenyl)butanoate
CID 83909294
methyl 2-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methyl]-3-methylbutanoate
CID 62394211
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate (CID 55071607) is methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1ccc(O)cc1.
What is the InChIKey of methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate?
The InChIKey is YMYCITJTNDYPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)11(13(16)17-3)12(15)9-4-6-10(14)7-5-9/h4-8,11-12,14-15H,1-3H3.
What are the key properties of methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate?
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate has a molecular weight of 238.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 55071607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).