ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate

C16H20O5 — CID 10447046

IUPACethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccccc1OCC(=O)OCC
InChIInChI=1S/C16H20O5/c1-4-19-15(17)10-12(3)13-8-6-7-9-14(13)21-11-16(18)20-5-2/h6-10H,4-5,11H2,1-3H3/b12-10+
InChIKeyGIITZGLQNAVYQT-ZRDIBKRKSA-N
MW292.33 g/mol
LogP2.59
Rot. Bonds7

About ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate

ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate (PubChem CID 10447046) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
PubChem CID10447046
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccccc1OCC(=O)OCC
InChIInChI=1S/C16H20O5/c1-4-19-15(17)10-12(3)13-8-6-7-9-14(13)21-11-16(18)20-5-2/h6-10H,4-5,11H2,1-3H3/b12-10+
InChIKeyGIITZGLQNAVYQT-ZRDIBKRKSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
CID 88907825
CID 88907825
ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate
CID 90857354
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[2-(3-phenylpropanoyl)phenoxy]acetate
CID 14976661
propyl 2-(2-acetylphenoxy)acetate
CID 82312019
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
ethyl (E)-3-pyridin-2-ylbut-2-enoate
CID 22236931
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
ethyl 3-chloro-3-(2-methylphenyl)prop-2-enoate
CID 86586403

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate (CID 10447046) is ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate is CCOC(=O)/C=C(\C)c1ccccc1OCC(=O)OCC.
What is the InChIKey of ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate?
The InChIKey is GIITZGLQNAVYQT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-19-15(17)10-12(3)13-8-6-7-9-14(13)21-11-16(18)20-5-2/h6-10H,4-5,11H2,1-3H3/b12-10+.
What are the key properties of ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate?
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate has a molecular weight of 292.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate is sourced from PubChem (CID 10447046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).