methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate

C13H16O4 — CID 102590001

IUPACmethyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate
SMILESCOC(=O)[C@@](O)(CC(C)=O)c1cccc(C)c1
InChIInChI=1S/C13H16O4/c1-9-5-4-6-11(7-9)13(16,8-10(2)14)12(15)17-3/h4-7,16H,8H2,1-3H3/t13-/m1/s1
InChIKeyNNDOTLHNSTYINK-CYBMUJFWSA-N
MW236.27 g/mol
LogP1.33
Rot. Bonds4

About methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate

methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate (PubChem CID 102590001) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate
PubChem CID102590001
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate
SMILESCOC(=O)[C@@](O)(CC(C)=O)c1cccc(C)c1
InChIInChI=1S/C13H16O4/c1-9-5-4-6-11(7-9)13(16,8-10(2)14)12(15)17-3/h4-7,16H,8H2,1-3H3/t13-/m1/s1
InChIKeyNNDOTLHNSTYINK-CYBMUJFWSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
4,4-difluoro-4-(3-methylphenyl)butan-2-one
CID 105451355
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
CID 59382405
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate
CID 23656504
[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
CID 139891616

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate?
The IUPAC name of methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate (CID 102590001) is methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate?
The canonical SMILES for methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate is COC(=O)[C@@](O)(CC(C)=O)c1cccc(C)c1.
What is the InChIKey of methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate?
The InChIKey is NNDOTLHNSTYINK-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-5-4-6-11(7-9)13(16,8-10(2)14)12(15)17-3/h4-7,16H,8H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate?
methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate has a molecular weight of 236.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate is sourced from PubChem (CID 102590001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).