2-phenylethyl 2-hydroxy-2-methylpropanoate

C12H16O3 — CID 25129

IUPAC2-phenylethyl 2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H16O3/c1-12(2,14)11(13)15-9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
InChIKeyKMIPJIHGWNMYRS-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.54
Rot. Bonds4

About 2-phenylethyl 2-hydroxy-2-methylpropanoate

2-phenylethyl 2-hydroxy-2-methylpropanoate (PubChem CID 25129) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-phenylethyl 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name2-phenylethyl 2-hydroxy-2-methylpropanoate
PubChem CID25129
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-phenylethyl 2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H16O3/c1-12(2,14)11(13)15-9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3
InChIKeyKMIPJIHGWNMYRS-UHFFFAOYSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 2-phenylethyl 2-hydroxy-2-methylpropanoate?
The IUPAC name of 2-phenylethyl 2-hydroxy-2-methylpropanoate (CID 25129) is 2-phenylethyl 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for 2-phenylethyl 2-hydroxy-2-methylpropanoate?
The canonical SMILES for 2-phenylethyl 2-hydroxy-2-methylpropanoate is CC(C)(O)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-hydroxy-2-methylpropanoate?
The InChIKey is KMIPJIHGWNMYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,14)11(13)15-9-8-10-6-4-3-5-7-10/h3-7,14H,8-9H2,1-2H3.
What are the key properties of 2-phenylethyl 2-hydroxy-2-methylpropanoate?
2-phenylethyl 2-hydroxy-2-methylpropanoate has a molecular weight of 208.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 25129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).