ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate

C13H13FO2 — CID 11096131

IUPACethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(F)=C\C=C\c1ccccc1
InChIInChI=1S/C13H13FO2/c1-2-16-13(15)12(14)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+
InChIKeyJOBJCZRYMBWRLT-LWGDNYCUSA-N
MW220.24 g/mol
LogP3.12
Rot. Bonds4

About ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate

ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate (PubChem CID 11096131) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate
PubChem CID11096131
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Nameethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(F)=C\C=C\c1ccccc1
InChIInChI=1S/C13H13FO2/c1-2-16-13(15)12(14)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+
InChIKeyJOBJCZRYMBWRLT-LWGDNYCUSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+)-Kavain
CID 5281565
Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
Ethyl Cinnamate
CID 637758
Benzyl tiglate
CID 250096
Cinnamyl isobutyrate
CID 5355851
Desmethoxyyangonin
CID 5273621
Linalyl cinnamate
CID 5355858
Isoamyl Cinnamate
CID 5273467
Allyl Cinnamate
CID 641423
Isobutyl Cinnamate
CID 778574
Cinnamyl cinnamate
CID 1550890

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate (CID 11096131) is ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate is CCOC(=O)/C(F)=C\C=C\c1ccccc1.
What is the InChIKey of ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate?
The InChIKey is JOBJCZRYMBWRLT-LWGDNYCUSA-N. The full InChI is InChI=1S/C13H13FO2/c1-2-16-13(15)12(14)10-6-9-11-7-4-3-5-8-11/h3-10H,2H2,1H3/b9-6+,12-10+.
What are the key properties of ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate?
ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate has a molecular weight of 220.24 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2-fluoro-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 11096131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).