(E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne

C12H17F — CID 138628540

IUPAC(E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne
SMILESC#CC(F)CC/C(=C\CC)C(=C)C
InChIInChI=1S/C12H17F/c1-5-7-11(10(3)4)8-9-12(13)6-2/h2,7,12H,3,5,8-9H2,1,4H3/b11-7+
InChIKeyUEPBQFLMXHWKHM-YRNVUSSQSA-N
MW180.27 g/mol
LogP3.65
Rot. Bonds5

About (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne

(E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne (PubChem CID 138628540) has the molecular formula C12H17F and a molecular weight of 180.27 g/mol. Its IUPAC name is (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne.

Molecular Properties

Compound Name(E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne
PubChem CID138628540
Molecular FormulaC12H17F
Molecular Weight180.27 g/mol
Exact Mass180.13
IUPAC Name(E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne
SMILESC#CC(F)CC/C(=C\CC)C(=C)C
InChIInChI=1S/C12H17F/c1-5-7-11(10(3)4)8-9-12(13)6-2/h2,7,12H,3,5,8-9H2,1,4H3/b11-7+
InChIKeyUEPBQFLMXHWKHM-YRNVUSSQSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne?
The IUPAC name of (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne (CID 138628540) is (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne.
What is the SMILES notation for (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne?
The canonical SMILES for (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne is C#CC(F)CC/C(=C\CC)C(=C)C.
What is the InChIKey of (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne?
The InChIKey is UEPBQFLMXHWKHM-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H17F/c1-5-7-11(10(3)4)8-9-12(13)6-2/h2,7,12H,3,5,8-9H2,1,4H3/b11-7+.
What are the key properties of (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne?
(E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne has a molecular weight of 180.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-6-prop-1-en-2-ylnon-6-en-1-yne is sourced from PubChem (CID 138628540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).