[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate

C15H18O3 — CID 101250682

IUPAC[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate
SMILESC=C(/C=C/OCC)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-17-11-10-12(2)15(18-13(3)16)14-8-6-5-7-9-14/h5-11,15H,2,4H2,1,3H3/b11-10+
InChIKeyUTHCVIOBZAFSLE-ZHACJKMWSA-N
MW246.31 g/mol
LogP3.40
Rot. Bonds6

About [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate

[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate (PubChem CID 101250682) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate
PubChem CID101250682
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate
SMILESC=C(/C=C/OCC)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-17-11-10-12(2)15(18-13(3)16)14-8-6-5-7-9-14/h5-11,15H,2,4H2,1,3H3/b11-10+
InChIKeyUTHCVIOBZAFSLE-ZHACJKMWSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
CID 12812078
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2-oxo-1,2-diphenylethyl) acetate;1-phenylpropan-1-one
CID 174950193
ethyl 2-[acetyloxy-(3-methylphenyl)methyl]prop-2-enoate
CID 102172343

Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate?
The IUPAC name of [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate (CID 101250682) is [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate.
What is the SMILES notation for [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate?
The canonical SMILES for [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate is C=C(/C=C/OCC)C(OC(C)=O)c1ccccc1.
What is the InChIKey of [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate?
The InChIKey is UTHCVIOBZAFSLE-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-17-11-10-12(2)15(18-13(3)16)14-8-6-5-7-9-14/h5-11,15H,2,4H2,1,3H3/b11-10+.
What are the key properties of [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate?
[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate has a molecular weight of 246.31 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate is sourced from PubChem (CID 101250682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).