benzyl 2-methylpropanoate

C11H14O2 — CID 7646

IUPACbenzyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyUIKJRDSCEYGECG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.39
Rot. Bonds3

About benzyl 2-methylpropanoate

benzyl 2-methylpropanoate (PubChem CID 7646) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is benzyl 2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-methylpropanoate
PubChem CID7646
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namebenzyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyUIKJRDSCEYGECG-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylpropanoate?
The IUPAC name of benzyl 2-methylpropanoate (CID 7646) is benzyl 2-methylpropanoate.
What is the SMILES notation for benzyl 2-methylpropanoate?
The canonical SMILES for benzyl 2-methylpropanoate is CC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylpropanoate?
The InChIKey is UIKJRDSCEYGECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of benzyl 2-methylpropanoate?
benzyl 2-methylpropanoate has a molecular weight of 178.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylpropanoate is sourced from PubChem (CID 7646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).