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

C14H20O4 — CID 55071608

IUPACmethyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc(OC)cc1
InChIInChI=1S/C14H20O4/c1-9(2)12(14(16)18-4)13(15)10-5-7-11(17-3)8-6-10/h5-9,12-13,15H,1-4H3
InChIKeyRLUAYLYDBWPWAZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.17
Rot. Bonds5

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

methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate (PubChem CID 55071608) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
PubChem CID55071608
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)C(O)c1ccc(OC)cc1
InChIInChI=1S/C14H20O4/c1-9(2)12(14(16)18-4)13(15)10-5-7-11(17-3)8-6-10/h5-9,12-13,15H,1-4H3
InChIKeyRLUAYLYDBWPWAZ-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
methyl 2-[hydroxy-(3-methoxyphenyl)methyl]-3-methylbutanoate
CID 62394027
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
methyl 2-fluoro-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 105485252
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
CID 62396964
methyl 3-hydroxy-2-(methoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 84581659
methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
CID 102251917
(3R,4R)-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 129403910
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-(methylsulfanylmethyl)propanoate
CID 10754521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate (CID 55071608) is methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate is COC(=O)C(C(C)C)C(O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate?
The InChIKey is RLUAYLYDBWPWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)12(14(16)18-4)13(15)10-5-7-11(17-3)8-6-10/h5-9,12-13,15H,1-4H3.
What are the key properties of methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate?
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate has a molecular weight of 252.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 55071608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).