[(E)-3-phenylprop-2-enyl] 2-methylpropanoate

C13H16O2 — CID 5355851

IUPAC[(E)-3-phenylprop-2-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+
InChIKeyKLKQSZIWHVEARN-RMKNXTFCSA-N
MW204.27 g/mol
LogP2.90
Rot. Bonds4

About [(E)-3-phenylprop-2-enyl] 2-methylpropanoate

[(E)-3-phenylprop-2-enyl] 2-methylpropanoate (PubChem CID 5355851) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 2-methylpropanoate
PubChem CID5355851
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name[(E)-3-phenylprop-2-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+
InChIKeyKLKQSZIWHVEARN-RMKNXTFCSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 2-methylpropanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 2-methylpropanoate (CID 5355851) is [(E)-3-phenylprop-2-enyl] 2-methylpropanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 2-methylpropanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 2-methylpropanoate is CC(C)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 2-methylpropanoate?
The InChIKey is KLKQSZIWHVEARN-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 2-methylpropanoate?
[(E)-3-phenylprop-2-enyl] 2-methylpropanoate has a molecular weight of 204.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 2-methylpropanoate is sourced from PubChem (CID 5355851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).