(2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene

C13H16F4O — CID 167082407

IUPAC(2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene
SMILESC=C(/C=C\C(F)=C/COCC(F)(F)F)C/C=C\C
InChIInChI=1S/C13H16F4O/c1-3-4-5-11(2)6-7-12(14)8-9-18-10-13(15,16)17/h3-4,6-8H,2,5,9-10H2,1H3/b4-3-,7-6-,12-8+
InChIKeyRQRGWPFQBASRBJ-KAIWWRIRSA-N
MW264.26 g/mol
LogP4.50
Rot. Bonds7

About (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene

(2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene (PubChem CID 167082407) has the molecular formula C13H16F4O and a molecular weight of 264.26 g/mol. Its IUPAC name is (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene.

Molecular Properties

Compound Name(2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene
PubChem CID167082407
Molecular FormulaC13H16F4O
Molecular Weight264.26 g/mol
Exact Mass264.11
IUPAC Name(2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene
SMILESC=C(/C=C\C(F)=C/COCC(F)(F)F)C/C=C\C
InChIInChI=1S/C13H16F4O/c1-3-4-5-11(2)6-7-12(14)8-9-18-10-13(15,16)17/h3-4,6-8H,2,5,9-10H2,1H3/b4-3-,7-6-,12-8+
InChIKeyRQRGWPFQBASRBJ-KAIWWRIRSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene?
The IUPAC name of (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene (CID 167082407) is (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene.
What is the SMILES notation for (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene?
The canonical SMILES for (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene is C=C(/C=C\C(F)=C/COCC(F)(F)F)C/C=C\C.
What is the InChIKey of (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene?
The InChIKey is RQRGWPFQBASRBJ-KAIWWRIRSA-N. The full InChI is InChI=1S/C13H16F4O/c1-3-4-5-11(2)6-7-12(14)8-9-18-10-13(15,16)17/h3-4,6-8H,2,5,9-10H2,1H3/b4-3-,7-6-,12-8+.
What are the key properties of (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene?
(2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene has a molecular weight of 264.26 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene is sourced from PubChem (CID 167082407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).