ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene

C11H19F — CID 176957823

IUPACethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene
SMILESC=C/C(F)=C(/C)C=C(C)C.CC
InChIInChI=1S/C9H13F.C2H6/c1-5-9(10)8(4)6-7(2)3;1-2/h5-6H,1H2,2-4H3;1-2H3/b9-8+;
InChIKeyIKFYERDDYJIEIY-HRNDJLQDSA-N
MW170.27 g/mol
LogP4.41
Rot. Bonds2

About ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene

ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene (PubChem CID 176957823) has the molecular formula C11H19F and a molecular weight of 170.27 g/mol. Its IUPAC name is ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene
PubChem CID176957823
Molecular FormulaC11H19F
Molecular Weight170.27 g/mol
Exact Mass170.15
IUPAC Nameethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene
SMILESC=C/C(F)=C(/C)C=C(C)C.CC
InChIInChI=1S/C9H13F.C2H6/c1-5-9(10)8(4)6-7(2)3;1-2/h5-6H,1H2,2-4H3;1-2H3/b9-8+;
InChIKeyIKFYERDDYJIEIY-HRNDJLQDSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-6-fluoro-3,5-dimethylocta-3,5,7-trien-1-amine
CID 143347085
ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine
CID 145356068
(3Z)-2,3,4-trifluoro-6-methylhepta-1,3,5-triene
CID 138600240
3-ethenyl-4-fluorohexa-1,3,5-triene
CID 143823986
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
CID 143795791
3,4-dimethylpenta-1,3-diene
CID 6713443
ethane;3-ethenyl-4-methylhexa-1,3,5-triene
CID 162531355
[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]phosphane
CID 155693231
(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine;ethane
CID 176951443
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
(E)-2-fluorobut-2-ene;2-methylbuta-1,3-diene
CID 142535063

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene?
The IUPAC name of ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene (CID 176957823) is ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene?
The canonical SMILES for ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene is C=C/C(F)=C(/C)C=C(C)C.CC.
What is the InChIKey of ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene?
The InChIKey is IKFYERDDYJIEIY-HRNDJLQDSA-N. The full InChI is InChI=1S/C9H13F.C2H6/c1-5-9(10)8(4)6-7(2)3;1-2/h5-6H,1H2,2-4H3;1-2H3/b9-8+;.
What are the key properties of ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene?
ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene has a molecular weight of 170.27 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 176957823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).