(3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one

C11H15FO3 — CID 142549707

IUPAC(3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
SMILESC=C(F)/C=C(\C(=C)OC)C(=O)COCC
InChIInChI=1S/C11H15FO3/c1-5-15-7-11(13)10(6-8(2)12)9(3)14-4/h6H,2-3,5,7H2,1,4H3/b10-6+
InChIKeyCSMPKQSQKYIWRG-UXBLZVDNSA-N
MW214.24 g/mol
LogP2.16
Rot. Bonds7

About (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one

(3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one (PubChem CID 142549707) has the molecular formula C11H15FO3 and a molecular weight of 214.24 g/mol. Its IUPAC name is (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
PubChem CID142549707
Molecular FormulaC11H15FO3
Molecular Weight214.24 g/mol
Exact Mass214.10
IUPAC Name(3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
SMILESC=C(F)/C=C(\C(=C)OC)C(=O)COCC
InChIInChI=1S/C11H15FO3/c1-5-15-7-11(13)10(6-8(2)12)9(3)14-4/h6H,2-3,5,7H2,1,4H3/b10-6+
InChIKeyCSMPKQSQKYIWRG-UXBLZVDNSA-N
XLogP2.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one?
The IUPAC name of (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one (CID 142549707) is (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one is C=C(F)/C=C(\C(=C)OC)C(=O)COCC.
What is the InChIKey of (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one?
The InChIKey is CSMPKQSQKYIWRG-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H15FO3/c1-5-15-7-11(13)10(6-8(2)12)9(3)14-4/h6H,2-3,5,7H2,1,4H3/b10-6+.
What are the key properties of (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one?
(3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one has a molecular weight of 214.24 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one is sourced from PubChem (CID 142549707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).