(E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene

C11H17F — CID 89098823

IUPAC(E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene
SMILESC#C[C@@H](C/C=C(\C)F)[C@H](C)CC
InChIInChI=1S/C11H17F/c1-5-9(3)11(6-2)8-7-10(4)12/h2,7,9,11H,5,8H2,1,3-4H3/b10-7+/t9-,11+/m1/s1
InChIKeyVGYUWBWHUJDPHJ-LCIINNLCSA-N
MW168.25 g/mol
LogP3.55
Rot. Bonds4

About (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene

(E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene (PubChem CID 89098823) has the molecular formula C11H17F and a molecular weight of 168.25 g/mol. Its IUPAC name is (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene.

Molecular Properties

Compound Name(E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene
PubChem CID89098823
Molecular FormulaC11H17F
Molecular Weight168.25 g/mol
Exact Mass168.13
IUPAC Name(E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene
SMILESC#C[C@@H](C/C=C(\C)F)[C@H](C)CC
InChIInChI=1S/C11H17F/c1-5-9(3)11(6-2)8-7-10(4)12/h2,7,9,11H,5,8H2,1,3-4H3/b10-7+/t9-,11+/m1/s1
InChIKeyVGYUWBWHUJDPHJ-LCIINNLCSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene?
The IUPAC name of (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene (CID 89098823) is (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene.
What is the SMILES notation for (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene?
The canonical SMILES for (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene is C#C[C@@H](C/C=C(\C)F)[C@H](C)CC.
What is the InChIKey of (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene?
The InChIKey is VGYUWBWHUJDPHJ-LCIINNLCSA-N. The full InChI is InChI=1S/C11H17F/c1-5-9(3)11(6-2)8-7-10(4)12/h2,7,9,11H,5,8H2,1,3-4H3/b10-7+/t9-,11+/m1/s1.
What are the key properties of (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene?
(E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene has a molecular weight of 168.25 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6R)-5-ethynyl-2-fluoro-6-methyloct-2-ene is sourced from PubChem (CID 89098823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).