ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate

C16H20O3 — CID 71505275

IUPACethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate
SMILESCCOC(=O)/C=C(\C)OCC/C=C\c1ccccc1
InChIInChI=1S/C16H20O3/c1-3-18-16(17)13-14(2)19-12-8-7-11-15-9-5-4-6-10-15/h4-7,9-11,13H,3,8,12H2,1-2H3/b11-7-,14-13+
InChIKeyHCPHSZMNGKQJSE-UKCOVKCYSA-N
MW260.33 g/mol
LogP3.57
Rot. Bonds7

About ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate

ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate (PubChem CID 71505275) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate
PubChem CID71505275
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate
SMILESCCOC(=O)/C=C(\C)OCC/C=C\c1ccccc1
InChIInChI=1S/C16H20O3/c1-3-18-16(17)13-14(2)19-12-8-7-11-15-9-5-4-6-10-15/h4-7,9-11,13H,3,8,12H2,1-2H3/b11-7-,14-13+
InChIKeyHCPHSZMNGKQJSE-UKCOVKCYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (4E)-5-phenylpenta-2,4-dienoate
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ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
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ethyl carbamate;stilbene
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate (CID 71505275) is ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate is CCOC(=O)/C=C(\C)OCC/C=C\c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate?
The InChIKey is HCPHSZMNGKQJSE-UKCOVKCYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-18-16(17)13-14(2)19-12-8-7-11-15-9-5-4-6-10-15/h4-7,9-11,13H,3,8,12H2,1-2H3/b11-7-,14-13+.
What are the key properties of ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate?
ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate has a molecular weight of 260.33 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(Z)-4-phenylbut-3-enoxy]but-2-enoate is sourced from PubChem (CID 71505275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).