methyl 2-phenylpropanoate

C10H12O2 — CID 569653

IUPACmethyl 2-phenylpropanoate
SMILESCOC(=O)C(C)c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyDZIQUZJSNSZOCH-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.96
Rot. Bonds2

About methyl 2-phenylpropanoate

methyl 2-phenylpropanoate (PubChem CID 569653) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl 2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-phenylpropanoate
PubChem CID569653
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl 2-phenylpropanoate
SMILESCOC(=O)C(C)c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyDZIQUZJSNSZOCH-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylpropanoate?
The IUPAC name of methyl 2-phenylpropanoate (CID 569653) is methyl 2-phenylpropanoate.
What is the SMILES notation for methyl 2-phenylpropanoate?
The canonical SMILES for methyl 2-phenylpropanoate is COC(=O)C(C)c1ccccc1.
What is the InChIKey of methyl 2-phenylpropanoate?
The InChIKey is DZIQUZJSNSZOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of methyl 2-phenylpropanoate?
methyl 2-phenylpropanoate has a molecular weight of 164.20 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylpropanoate is sourced from PubChem (CID 569653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).