[(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate

C15H18O3 — CID 10776819

IUPAC[(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate
SMILESC=CCOCC(=O)OC(C)/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-11-17-12-15(16)18-13(2)9-10-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3/b10-9+
InChIKeyZGEUAGPTDBNMBF-MDZDMXLPSA-N
MW246.31 g/mol
LogP2.83
Rot. Bonds7

About [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate

[(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate (PubChem CID 10776819) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate.

Molecular Properties

Compound Name[(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate
PubChem CID10776819
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate
SMILESC=CCOCC(=O)OC(C)/C=C/c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-11-17-12-15(16)18-13(2)9-10-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3/b10-9+
InChIKeyZGEUAGPTDBNMBF-MDZDMXLPSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(E,2S)-4-phenylbut-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 15110199
prop-2-enyl 2-(methylamino)-4-phenylbut-3-enoate
CID 67624373
[(E)-4-phenylbut-3-en-2-yl] N,N-dimethylcarbamimidate
CID 134871242
[(E)-3,3-bis(prop-2-enoxy)prop-1-enyl]benzene
CID 24895615
(2,3-dimethyl-5-phenylpent-4-en-2-yl) prop-2-enoate
CID 174658187
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
CID 101000329
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
(4-methyl-1-phenylpent-1-en-3-yl) 2-methylprop-2-enoate
CID 68791034
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058

Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate?
The IUPAC name of [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate (CID 10776819) is [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate.
What is the SMILES notation for [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate?
The canonical SMILES for [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate is C=CCOCC(=O)OC(C)/C=C/c1ccccc1.
What is the InChIKey of [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate?
The InChIKey is ZGEUAGPTDBNMBF-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-11-17-12-15(16)18-13(2)9-10-14-7-5-4-6-8-14/h3-10,13H,1,11-12H2,2H3/b10-9+.
What are the key properties of [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate?
[(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate has a molecular weight of 246.31 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phenylbut-3-en-2-yl] 2-prop-2-enoxyacetate is sourced from PubChem (CID 10776819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).