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

C31H32O4 — CID 174922543

IUPAC[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
SMILESCCCC(=O)OC/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1
InChIInChI=1S/C18H16O2.C13H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16;1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h1-14H,15H2;3-6,8-10H,2,7,11H2,1H3/b12-7+,14-13+;10-6+
InChIKeyNAUCQDHSMRSOQW-IZLWAWKNSA-N
MW468.59 g/mol
LogP7.00
Rot. Bonds10

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

[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 174922543) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
PubChem CID174922543
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
SMILESCCCC(=O)OC/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1
InChIInChI=1S/C18H16O2.C13H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16;1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h1-14H,15H2;3-6,8-10H,2,7,11H2,1H3/b12-7+,14-13+;10-6+
InChIKeyNAUCQDHSMRSOQW-IZLWAWKNSA-N
XLogP7.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
[2-butanoyloxy-4-[(E)-3-oxo-3-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]phenyl] butanoate
CID 56847145
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228
[(E)-3-phenylprop-2-enyl] (E)-3-[3,4-di(propanoyloxy)phenyl]prop-2-enoate
CID 56847084
[(2E,4E)-5-phenylpenta-2,4-dienyl] (E)-3-phenylprop-2-enoate
CID 53253335
[(E)-3-(4-trimethylsilyloxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate
CID 5352723
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
3-phenylprop-2-enyl undec-10-enoate
CID 5058041
ethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
CID 14940603
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate (CID 174922543) is [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate is CCCC(=O)OC/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is NAUCQDHSMRSOQW-IZLWAWKNSA-N. The full InChI is InChI=1S/C18H16O2.C13H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16;1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h1-14H,15H2;3-6,8-10H,2,7,11H2,1H3/b12-7+,14-13+;10-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate?
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 468.59 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 174922543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).