(3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne

C8H8F2 — CID 155262285

IUPAC(3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne
SMILESC=C/C(F)=C(/C)C#CCF
InChIInChI=1S/C8H8F2/c1-3-8(10)7(2)5-4-6-9/h3H,1,6H2,2H3/b8-7+
InChIKeyHSNJNROGKHRYGC-BQYQJAHWSA-N
MW142.15 g/mol
LogP2.39
Rot. Bonds1

About (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne

(3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne (PubChem CID 155262285) has the molecular formula C8H8F2 and a molecular weight of 142.15 g/mol. Its IUPAC name is (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne.

Molecular Properties

Compound Name(3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne
PubChem CID155262285
Molecular FormulaC8H8F2
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne
SMILESC=C/C(F)=C(/C)C#CCF
InChIInChI=1S/C8H8F2/c1-3-8(10)7(2)5-4-6-9/h3H,1,6H2,2H3/b8-7+
InChIKeyHSNJNROGKHRYGC-BQYQJAHWSA-N
XLogP2.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 52.39
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'}

Analyze (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne?
The IUPAC name of (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne (CID 155262285) is (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne.
What is the SMILES notation for (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne?
The canonical SMILES for (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne is C=C/C(F)=C(/C)C#CCF.
What is the InChIKey of (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne?
The InChIKey is HSNJNROGKHRYGC-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H8F2/c1-3-8(10)7(2)5-4-6-9/h3H,1,6H2,2H3/b8-7+.
What are the key properties of (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne?
(3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne has a molecular weight of 142.15 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,7-difluoro-4-methylhepta-1,3-dien-5-yne is sourced from PubChem (CID 155262285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).