[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate

C13H14O3 — CID 54768294

IUPAC[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/c1ccccc1)CC=O
InChIInChI=1S/C13H14O3/c1-11(15)16-13(9-10-14)8-7-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3/b8-7+/t13-/m0/s1
InChIKeyAWBHMEOKZNFVLE-GWJCSSMESA-N
MW218.25 g/mol
LogP2.22
Rot. Bonds5

About [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate

[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate (PubChem CID 54768294) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
PubChem CID54768294
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
SMILESCC(=O)O[C@@H](/C=C/c1ccccc1)CC=O
InChIInChI=1S/C13H14O3/c1-11(15)16-13(9-10-14)8-7-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3/b8-7+/t13-/m0/s1
InChIKeyAWBHMEOKZNFVLE-GWJCSSMESA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
[(3E,5E)-1-hydroxy-6-phenylhexa-3,5-dien-2-yl] acetate
CID 135015279
[(E,2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-4-phenylbut-3-en-2-yl] acetate
CID 11808267
[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
(E,3S,5S)-5-methoxy-7-phenyl-3-phenylsulfanylhept-6-enal
CID 11045639
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
CID 102182706
[(E,1S)-1-[[(E,1S)-1-acetyloxy-3-phenylprop-2-enyl]-methoxyphosphoryl]-3-phenylprop-2-enyl] acetate
CID 15447341
(2-phenoxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 175194257
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
CID 101000329

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate?
The IUPAC name of [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate (CID 54768294) is [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate?
The canonical SMILES for [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate is CC(=O)O[C@@H](/C=C/c1ccccc1)CC=O.
What is the InChIKey of [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate?
The InChIKey is AWBHMEOKZNFVLE-GWJCSSMESA-N. The full InChI is InChI=1S/C13H14O3/c1-11(15)16-13(9-10-14)8-7-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3/b8-7+/t13-/m0/s1.
What are the key properties of [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate?
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate has a molecular weight of 218.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate is sourced from PubChem (CID 54768294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).