phenyl 2-hydroxy-3-methylbutanoate

C11H14O3 — CID 21199267

IUPACphenyl 2-hydroxy-3-methylbutanoate
SMILESCC(C)C(O)C(=O)Oc1ccccc1
InChIInChI=1S/C11H14O3/c1-8(2)10(12)11(13)14-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3
InChIKeyBMWRRYURJFPRHN-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.61
Rot. Bonds3

About phenyl 2-hydroxy-3-methylbutanoate

phenyl 2-hydroxy-3-methylbutanoate (PubChem CID 21199267) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is phenyl 2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namephenyl 2-hydroxy-3-methylbutanoate
PubChem CID21199267
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namephenyl 2-hydroxy-3-methylbutanoate
SMILESCC(C)C(O)C(=O)Oc1ccccc1
InChIInChI=1S/C11H14O3/c1-8(2)10(12)11(13)14-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3
InChIKeyBMWRRYURJFPRHN-UHFFFAOYSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl 2-bromo-3-methylbutanoate
CID 11832060
phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
phenyl 2-(hydroxyamino)propanoate
CID 88707618
1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate
CID 88685199
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-ethyl-4-hydroxypentanoate
CID 174662831
phenyl 2-hydroxypentanoate
CID 141237122

Frequently Asked Questions

What is the IUPAC name of phenyl 2-hydroxy-3-methylbutanoate?
The IUPAC name of phenyl 2-hydroxy-3-methylbutanoate (CID 21199267) is phenyl 2-hydroxy-3-methylbutanoate.
What is the SMILES notation for phenyl 2-hydroxy-3-methylbutanoate?
The canonical SMILES for phenyl 2-hydroxy-3-methylbutanoate is CC(C)C(O)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-hydroxy-3-methylbutanoate?
The InChIKey is BMWRRYURJFPRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(2)10(12)11(13)14-9-6-4-3-5-7-9/h3-8,10,12H,1-2H3.
What are the key properties of phenyl 2-hydroxy-3-methylbutanoate?
phenyl 2-hydroxy-3-methylbutanoate has a molecular weight of 194.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 21199267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).