methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate

C13H18O3 — CID 134580652

IUPACmethyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate
SMILESCCc1cc(O)ccc1C[C@H](C)C(=O)OC
InChIInChI=1S/C13H18O3/c1-4-10-8-12(14)6-5-11(10)7-9(2)13(15)16-3/h5-6,8-9,14H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyUNDDFNCIVBZTKM-VIFPVBQESA-N
MW222.28 g/mol
LogP2.31
Rot. Bonds4

About methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate

methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate (PubChem CID 134580652) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate
PubChem CID134580652
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate
SMILESCCc1cc(O)ccc1C[C@H](C)C(=O)OC
InChIInChI=1S/C13H18O3/c1-4-10-8-12(14)6-5-11(10)7-9(2)13(15)16-3/h5-6,8-9,14H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyUNDDFNCIVBZTKM-VIFPVBQESA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminopropyl)-3-ethylphenol
CID 130001636
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
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methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
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cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
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methyl 3-(5-hydroxy-2-pyridinyl)-2-methylpropanoate
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methyl 3-(5-amino-2-methylphenyl)-2-methylpropanoate
CID 84675387
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate
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methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
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CID 19356355

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate (CID 134580652) is methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate is CCc1cc(O)ccc1C[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate?
The InChIKey is UNDDFNCIVBZTKM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10-8-12(14)6-5-11(10)7-9(2)13(15)16-3/h5-6,8-9,14H,4,7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate?
methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate has a molecular weight of 222.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-ethyl-4-hydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 134580652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).