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

C14H18O2 — CID 5355855

IUPAC[(E)-3-phenylprop-2-enyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+
InChIKeyFOCMOGKCPPTERB-RMKNXTFCSA-N
MW218.30 g/mol
LogP3.29
Rot. Bonds5

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

[(E)-3-phenylprop-2-enyl] 3-methylbutanoate (PubChem CID 5355855) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 3-methylbutanoate
PubChem CID5355855
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+
InChIKeyFOCMOGKCPPTERB-RMKNXTFCSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.29
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] 3-methylbutanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 3-methylbutanoate (CID 5355855) is [(E)-3-phenylprop-2-enyl] 3-methylbutanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 3-methylbutanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 3-methylbutanoate is CC(C)CC(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 3-methylbutanoate?
The InChIKey is FOCMOGKCPPTERB-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 3-methylbutanoate?
[(E)-3-phenylprop-2-enyl] 3-methylbutanoate has a molecular weight of 218.30 g/mol, XLogP of 3.29, 5 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] 3-methylbutanoate is sourced from PubChem (CID 5355855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).