3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate

C26H32O4 — CID 89428693

IUPAC3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
SMILESCCCC(=O)OC/C=C/c1ccccc1.CCCC(=O)OCC=Cc1ccccc1
InChIInChI=1S/2C13H16O2/c2*1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h2*3-6,8-10H,2,7,11H2,1H3/b10-6+;
InChIKeyPYDZFDVCHJORAM-AAGWESIMSA-N
MW408.54 g/mol
LogP6.09
Rot. Bonds10

About 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate

3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate (PubChem CID 89428693) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
PubChem CID89428693
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
SMILESCCCC(=O)OC/C=C/c1ccccc1.CCCC(=O)OCC=Cc1ccccc1
InChIInChI=1S/2C13H16O2/c2*1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h2*3-6,8-10H,2,7,11H2,1H3/b10-6+;
InChIKeyPYDZFDVCHJORAM-AAGWESIMSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate
CID 56847145
3-phenylprop-2-enyl undec-10-enoate
CID 5058041
1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732417
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate?
The IUPAC name of 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate (CID 89428693) is 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate.
What is the SMILES notation for 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate?
The canonical SMILES for 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate is CCCC(=O)OC/C=C/c1ccccc1.CCCC(=O)OCC=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate?
The InChIKey is PYDZFDVCHJORAM-AAGWESIMSA-N. The full InChI is InChI=1S/2C13H16O2/c2*1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h2*3-6,8-10H,2,7,11H2,1H3/b10-6+;.
What are the key properties of 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate?
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate has a molecular weight of 408.54 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate is sourced from PubChem (CID 89428693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).