[1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate

C16H20O5 — CID 139920337

IUPAC[1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C(=O)OCCOCc1ccccc1
InChIInChI=1S/C16H20O5/c1-3-7-15(17)21-13(2)16(18)20-11-10-19-12-14-8-5-4-6-9-14/h3-9,13H,10-12H2,1-2H3/b7-3+
InChIKeyWCGFKOILHOROJO-XVNBXDOJSA-N
MW292.33 g/mol
LogP2.25
Rot. Bonds8

About [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate

[1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate (PubChem CID 139920337) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate
PubChem CID139920337
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C(=O)OCCOCc1ccccc1
InChIInChI=1S/C16H20O5/c1-3-7-15(17)21-13(2)16(18)20-11-10-19-12-14-8-5-4-6-9-14/h3-9,13H,10-12H2,1-2H3/b7-3+
InChIKeyWCGFKOILHOROJO-XVNBXDOJSA-N
XLogP2.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-but-2-enoate
CID 5356259
2-phenylethyl (E)-but-2-enoate
CID 5354304
aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943
2-phenylmethoxyethyl sulfanylmethyl carbonate
CID 139402472
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate?
The IUPAC name of [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate (CID 139920337) is [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate.
What is the SMILES notation for [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate?
The canonical SMILES for [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate is C/C=C/C(=O)OC(C)C(=O)OCCOCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate?
The InChIKey is WCGFKOILHOROJO-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-7-15(17)21-13(2)16(18)20-11-10-19-12-14-8-5-4-6-9-14/h3-9,13H,10-12H2,1-2H3/b7-3+.
What are the key properties of [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate?
[1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate has a molecular weight of 292.33 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylmethoxyethoxy)propan-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 139920337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).