ethyl 2-hydroxy-4-phenylbutanoate

C12H16O3 — CID 4092621

IUPACethyl 2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)C(O)CCc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
InChIKeyZJYKSSGYDPNKQS-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.54
Rot. Bonds5

About ethyl 2-hydroxy-4-phenylbutanoate

ethyl 2-hydroxy-4-phenylbutanoate (PubChem CID 4092621) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-phenylbutanoate
PubChem CID4092621
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 2-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)C(O)CCc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
InChIKeyZJYKSSGYDPNKQS-UHFFFAOYSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-phenylbutanoate?
The IUPAC name of ethyl 2-hydroxy-4-phenylbutanoate (CID 4092621) is ethyl 2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-phenylbutanoate?
The canonical SMILES for ethyl 2-hydroxy-4-phenylbutanoate is CCOC(=O)C(O)CCc1ccccc1.
What is the InChIKey of ethyl 2-hydroxy-4-phenylbutanoate?
The InChIKey is ZJYKSSGYDPNKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3.
What are the key properties of ethyl 2-hydroxy-4-phenylbutanoate?
ethyl 2-hydroxy-4-phenylbutanoate has a molecular weight of 208.26 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 4092621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).