methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate

C13H18O4 — CID 62393285

IUPACmethyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate
SMILESCCC(O)(c1ccc(O)cc1)C(C)C(=O)OC
InChIInChI=1S/C13H18O4/c1-4-13(16,9(2)12(15)17-3)10-5-7-11(14)8-6-10/h5-9,14,16H,4H2,1-3H3
InChIKeyMYUNRFVMFLYGCP-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.80
Rot. Bonds4

About methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate

methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate (PubChem CID 62393285) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate
PubChem CID62393285
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate
SMILESCCC(O)(c1ccc(O)cc1)C(C)C(=O)OC
InChIInChI=1S/C13H18O4/c1-4-13(16,9(2)12(15)17-3)10-5-7-11(14)8-6-10/h5-9,14,16H,4H2,1-3H3
InChIKeyMYUNRFVMFLYGCP-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-fluorophenyl)-3-hydroxy-2-methylpentanoate
CID 62393286
3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 62396805
ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate
CID 79366102
methyl 2-ethyl-3-hydroxy-3-phenylpentanoate
CID 62394588
4-[1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol
CID 90893051
ethyl 2-hydroxy-2-(4-hydroxyphenyl)butanoate
CID 62213944
methyl 2-hydroxy-2-(4-hydroxyphenyl)propanoate
CID 572033
methyl 2-ethyl-3-hydroxy-5-methyl-3-phenylhexanoate
CID 62394570
methyl 3,3,3-trihydroxy-2-methylpropanoate
CID 174825227
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate?
The IUPAC name of methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate (CID 62393285) is methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate.
What is the SMILES notation for methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate?
The canonical SMILES for methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate is CCC(O)(c1ccc(O)cc1)C(C)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate?
The InChIKey is MYUNRFVMFLYGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-13(16,9(2)12(15)17-3)10-5-7-11(14)8-6-10/h5-9,14,16H,4H2,1-3H3.
What are the key properties of methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate?
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate has a molecular weight of 238.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate is sourced from PubChem (CID 62393285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).