ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate

C14H20O3 — CID 129390937

IUPACethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Cc1ccc(O)cc1C
InChIInChI=1S/C14H20O3/c1-4-11(14(16)17-5-2)9-12-6-7-13(15)8-10(12)3/h6-8,11,15H,4-5,9H2,1-3H3/t11-/m0/s1
InChIKeyTUVOJAZMWUPQCO-NSHDSACASA-N
MW236.31 g/mol
LogP2.83
Rot. Bonds5

About ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate

ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate (PubChem CID 129390937) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
PubChem CID129390937
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Cc1ccc(O)cc1C
InChIInChI=1S/C14H20O3/c1-4-11(14(16)17-5-2)9-12-6-7-13(15)8-10(12)3/h6-8,11,15H,4-5,9H2,1-3H3/t11-/m0/s1
InChIKeyTUVOJAZMWUPQCO-NSHDSACASA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
4-(2-ethoxyprop-2-enyl)-3-methylphenol
CID 141087727
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one
CID 157113371
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
ethyl 2-amino-3-[4-hydroxy-2-(1-hydroxyethyl)phenyl]propanoate
CID 141446103
ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate
CID 159993127

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate?
The IUPAC name of ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate (CID 129390937) is ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate?
The canonical SMILES for ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate is CCOC(=O)[C@@H](CC)Cc1ccc(O)cc1C.
What is the InChIKey of ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate?
The InChIKey is TUVOJAZMWUPQCO-NSHDSACASA-N. The full InChI is InChI=1S/C14H20O3/c1-4-11(14(16)17-5-2)9-12-6-7-13(15)8-10(12)3/h6-8,11,15H,4-5,9H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate?
ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate has a molecular weight of 236.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate is sourced from PubChem (CID 129390937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).