(3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne

C8H9F — CID 143227850

IUPAC(3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne
SMILESC#C/C=C(/F)C=C(C)C
InChIInChI=1S/C8H9F/c1-4-5-8(9)6-7(2)3/h1,5-6H,2-3H3/b8-5+
InChIKeyLGYJCSSGDFUVTR-VMPITWQZSA-N
MW124.16 g/mol
LogP2.44
Rot. Bonds1

About (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne

(3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne (PubChem CID 143227850) has the molecular formula C8H9F and a molecular weight of 124.16 g/mol. Its IUPAC name is (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne.

Molecular Properties

Compound Name(3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne
PubChem CID143227850
Molecular FormulaC8H9F
Molecular Weight124.16 g/mol
Exact Mass124.07
IUPAC Name(3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne
SMILESC#C/C=C(/F)C=C(C)C
InChIInChI=1S/C8H9F/c1-4-5-8(9)6-7(2)3/h1,5-6H,2-3H3/b8-5+
InChIKeyLGYJCSSGDFUVTR-VMPITWQZSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 52.44
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

3-Fluoro-2,5-dimethylhexa-2,4-diene
CID 13397637
(3Z,5Z)-4-fluoro-3-methylhepta-3,5-dien-1-yne
CID 126761965
(3E,5E)-6-fluoro-3-methylhepta-3,5-dien-1-yne
CID 130347412
(3E)-6-methyl-3-(trifluoromethyl)hepta-3,5-dien-1-yne
CID 134566725
(3E,5E)-3-fluoro-6-methylocta-3,5-dien-1-yne
CID 141916446
(3Z,5E)-7,7,7-trifluoro-3,6-dimethylhepta-3,5-dien-1-yne
CID 156532767
(3Z,5E)-6-fluoro-3-methylhepta-3,5-dien-1-yne
CID 157769490
(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene
CID 167021732
(3Z)-7-methylocta-3,5,6-trien-1-yne
CID 10749163
(3Z)-4,7-dimethylocta-3,5,6-trien-1-yne
CID 134993314
(3Z)-3,7-dimethylocta-3,5,6-trien-1-yne
CID 134993465
(3Z)-4-methylocta-3,5,6-trien-1-yne
CID 134993608

Frequently Asked Questions

What is the IUPAC name of (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne?
The IUPAC name of (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne (CID 143227850) is (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne.
What is the SMILES notation for (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne?
The canonical SMILES for (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne is C#C/C=C(/F)C=C(C)C.
What is the InChIKey of (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne?
The InChIKey is LGYJCSSGDFUVTR-VMPITWQZSA-N. The full InChI is InChI=1S/C8H9F/c1-4-5-8(9)6-7(2)3/h1,5-6H,2-3H3/b8-5+.
What are the key properties of (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne?
(3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne has a molecular weight of 124.16 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-fluoro-6-methylhepta-3,5-dien-1-yne is sourced from PubChem (CID 143227850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).