2-fluoro-5-methylocta-1,3,5-trien-7-yne

C9H9F — CID 91507482

IUPAC2-fluoro-5-methylocta-1,3,5-trien-7-yne
SMILESC#CC=C(C)C=CC(=C)F
InChIInChI=1S/C9H9F/c1-4-5-8(2)6-7-9(3)10/h1,5-7H,3H2,2H3
InChIKeyRIUFUXDVUAPTBJ-UHFFFAOYSA-N
MW136.17 g/mol
LogP2.61
Rot. Bonds2

About 2-fluoro-5-methylocta-1,3,5-trien-7-yne

2-fluoro-5-methylocta-1,3,5-trien-7-yne (PubChem CID 91507482) has the molecular formula C9H9F and a molecular weight of 136.17 g/mol. Its IUPAC name is 2-fluoro-5-methylocta-1,3,5-trien-7-yne.

Molecular Properties

Compound Name2-fluoro-5-methylocta-1,3,5-trien-7-yne
PubChem CID91507482
Molecular FormulaC9H9F
Molecular Weight136.17 g/mol
Exact Mass136.07
IUPAC Name2-fluoro-5-methylocta-1,3,5-trien-7-yne
SMILESC#CC=C(C)C=CC(=C)F
InChIInChI=1S/C9H9F/c1-4-5-8(2)6-7-9(3)10/h1,5-7H,3H2,2H3
InChIKeyRIUFUXDVUAPTBJ-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 52.61
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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Related Compounds

2-Methylhexa-1,3-dien-5-yne
CID 91427979
(4Z)-3-fluoro-2-methyl-2,4-octadiene
CID 24972161
(3E)-5-fluoro-2-methylpenta-1,3-diene
CID 54095887
7-Fluoro-4-methylhepta-1,2,4-triene
CID 57085200
1-Fluoro-2-methylcyclohepta-1,3,5-triene
CID 68360989
(3Z,5Z)-5-fluoro-4,6-dimethylocta-1,3,5-triene
CID 88067904
(3E,5Z)-4-fluoro-3-methylnona-1,3,5-triene
CID 88067915
(3Z,5E)-5-fluoro-4-methylhepta-1,3,5-triene
CID 88236015
(4Z,6Z)-3-fluoro-6-methylocta-1,2,4,6-tetraene
CID 88236706
(2Z,4Z)-1-fluoro-4-methylhexa-2,4-diene
CID 88236725
(3Z,5Z)-3-(2-fluoroethyl)-4-methylocta-1,3,5,7-tetraene
CID 88253419
(3Z,5Z)-7-fluoro-4-methylhepta-3,5-dien-1-yne
CID 88254572

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylocta-1,3,5-trien-7-yne?
The IUPAC name of 2-fluoro-5-methylocta-1,3,5-trien-7-yne (CID 91507482) is 2-fluoro-5-methylocta-1,3,5-trien-7-yne.
What is the SMILES notation for 2-fluoro-5-methylocta-1,3,5-trien-7-yne?
The canonical SMILES for 2-fluoro-5-methylocta-1,3,5-trien-7-yne is C#CC=C(C)C=CC(=C)F.
What is the InChIKey of 2-fluoro-5-methylocta-1,3,5-trien-7-yne?
The InChIKey is RIUFUXDVUAPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F/c1-4-5-8(2)6-7-9(3)10/h1,5-7H,3H2,2H3.
What are the key properties of 2-fluoro-5-methylocta-1,3,5-trien-7-yne?
2-fluoro-5-methylocta-1,3,5-trien-7-yne has a molecular weight of 136.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylocta-1,3,5-trien-7-yne is sourced from PubChem (CID 91507482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).