ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate

C10H13FO2 — CID 89054526

IUPACethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate
SMILESC=C/C(F)=C\C=C(/C)C(=O)OCC
InChIInChI=1S/C10H13FO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h4,6-7H,1,5H2,2-3H3/b8-6+,9-7+
InChIKeyQQPXLDYRJVFZPB-CDJQDVQCSA-N
MW184.21 g/mol
LogP2.54
Rot. Bonds4

About ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate

ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate (PubChem CID 89054526) has the molecular formula C10H13FO2 and a molecular weight of 184.21 g/mol. Its IUPAC name is ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate
PubChem CID89054526
Molecular FormulaC10H13FO2
Molecular Weight184.21 g/mol
Exact Mass184.09
IUPAC Nameethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate
SMILESC=C/C(F)=C\C=C(/C)C(=O)OCC
InChIInChI=1S/C10H13FO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h4,6-7H,1,5H2,2-3H3/b8-6+,9-7+
InChIKeyQQPXLDYRJVFZPB-CDJQDVQCSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate (CID 89054526) is ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate is C=C/C(F)=C\C=C(/C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate?
The InChIKey is QQPXLDYRJVFZPB-CDJQDVQCSA-N. The full InChI is InChI=1S/C10H13FO2/c1-4-9(11)7-6-8(3)10(12)13-5-2/h4,6-7H,1,5H2,2-3H3/b8-6+,9-7+.
What are the key properties of ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate?
ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate has a molecular weight of 184.21 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 89054526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).