ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate

C14H20O4 — CID 113387042

IUPACethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc([C@H](C)O)cc1C
InChIInChI=1S/C14H20O4/c1-5-17-14(16)11(4)18-13-7-6-12(10(3)15)8-9(13)2/h6-8,10-11,15H,5H2,1-4H3/t10-,11?/m0/s1
InChIKeyPAVLDISEIHVJHG-VUWPPUDQSA-N
MW252.31 g/mol
LogP2.38
Rot. Bonds5

About ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate

ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate (PubChem CID 113387042) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate
PubChem CID113387042
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc([C@H](C)O)cc1C
InChIInChI=1S/C14H20O4/c1-5-17-14(16)11(4)18-13-7-6-12(10(3)15)8-9(13)2/h6-8,10-11,15H,5H2,1-4H3/t10-,11?/m0/s1
InChIKeyPAVLDISEIHVJHG-VUWPPUDQSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
CID 78931073
(1S)-1-(4-methoxy-3-methylphenyl)ethanol
CID 39236071
ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78936226
ethyl 2-amino-2-(4-ethoxy-3-methylphenyl)acetate
CID 116947153
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
ethyl 2-(2,4-dichloro-3-methylphenoxy)propanoate
CID 14721691
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate
CID 21109488
ethyl 2-[2-(4-chloro-2-methylphenoxy)propanoylamino]propanoate
CID 47494461
2-(4-tert-butyl-2-methylphenoxy)propanamide
CID 55023677
3-[[4-(1-hydroxyethyl)-2-methylphenoxy]methyl]pentan-3-ol
CID 114494496
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate (CID 113387042) is ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc([C@H](C)O)cc1C.
What is the InChIKey of ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate?
The InChIKey is PAVLDISEIHVJHG-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-17-14(16)11(4)18-13-7-6-12(10(3)15)8-9(13)2/h6-8,10-11,15H,5H2,1-4H3/t10-,11?/m0/s1.
What are the key properties of ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate?
ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate has a molecular weight of 252.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate is sourced from PubChem (CID 113387042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).