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

C11H15FO2 — CID 87275390

IUPACethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate
SMILESC=C/C(F)=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C11H15FO2/c1-5-10(12)8(3)7-9(4)11(13)14-6-2/h5,7H,1,6H2,2-4H3/b9-7+,10-8-
InChIKeyZKAKWUQZUJIMLB-ZWOQCJTASA-N
MW198.24 g/mol
LogP2.93
Rot. Bonds4

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

ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate (PubChem CID 87275390) has the molecular formula C11H15FO2 and a molecular weight of 198.24 g/mol. Its IUPAC name is ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate
PubChem CID87275390
Molecular FormulaC11H15FO2
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Nameethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate
SMILESC=C/C(F)=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C11H15FO2/c1-5-10(12)8(3)7-9(4)11(13)14-6-2/h5,7H,1,6H2,2-4H3/b9-7+,10-8-
InChIKeyZKAKWUQZUJIMLB-ZWOQCJTASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.93
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,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate (CID 87275390) is ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate is C=C/C(F)=C(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate?
The InChIKey is ZKAKWUQZUJIMLB-ZWOQCJTASA-N. The full InChI is InChI=1S/C11H15FO2/c1-5-10(12)8(3)7-9(4)11(13)14-6-2/h5,7H,1,6H2,2-4H3/b9-7+,10-8-.
What are the key properties of ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate?
ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate has a molecular weight of 198.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-5-fluoro-2,4-dimethylhepta-2,4,6-trienoate is sourced from PubChem (CID 87275390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).