(E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne

C10H15F — CID 174029582

IUPAC(E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne
SMILESCC#C/C(C)=C(/F)[C@@H](C)CC
InChIInChI=1S/C10H15F/c1-5-7-9(4)10(11)8(3)6-2/h8H,6H2,1-4H3/b10-9+/t8-/m0/s1
InChIKeyZKDJZFVGFXVUOD-VPOJCXOPSA-N
MW154.23 g/mol
LogP3.30
Rot. Bonds2

About (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne

(E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne (PubChem CID 174029582) has the molecular formula C10H15F and a molecular weight of 154.23 g/mol. Its IUPAC name is (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne.

Molecular Properties

Compound Name(E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne
PubChem CID174029582
Molecular FormulaC10H15F
Molecular Weight154.23 g/mol
Exact Mass154.12
IUPAC Name(E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne
SMILESCC#C/C(C)=C(/F)[C@@H](C)CC
InChIInChI=1S/C10H15F/c1-5-7-9(4)10(11)8(3)6-2/h8H,6H2,1-4H3/b10-9+/t8-/m0/s1
InChIKeyZKDJZFVGFXVUOD-VPOJCXOPSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 53.30
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,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne?
The IUPAC name of (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne (CID 174029582) is (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne.
What is the SMILES notation for (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne?
The canonical SMILES for (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne is CC#C/C(C)=C(/F)[C@@H](C)CC.
What is the InChIKey of (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne?
The InChIKey is ZKDJZFVGFXVUOD-VPOJCXOPSA-N. The full InChI is InChI=1S/C10H15F/c1-5-7-9(4)10(11)8(3)6-2/h8H,6H2,1-4H3/b10-9+/t8-/m0/s1.
What are the key properties of (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne?
(E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne has a molecular weight of 154.23 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-5-fluoro-4,6-dimethyloct-4-en-2-yne is sourced from PubChem (CID 174029582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).