8-butyl-3,3-difluoro-8-methylcyclononyne

C14H22F2 — CID 123476999

IUPAC8-butyl-3,3-difluoro-8-methylcyclononyne
SMILESCCCCC1(C)CC#CC(F)(F)CCCC1
InChIInChI=1S/C14H22F2/c1-3-4-8-13(2)9-5-6-11-14(15,16)12-7-10-13/h3-6,8-11H2,1-2H3
InChIKeyWOKDCACRERXSKV-UHFFFAOYSA-N
MW228.33 g/mol
LogP4.79
Rot. Bonds3

About 8-butyl-3,3-difluoro-8-methylcyclononyne

8-butyl-3,3-difluoro-8-methylcyclononyne (PubChem CID 123476999) has the molecular formula C14H22F2 and a molecular weight of 228.33 g/mol. Its IUPAC name is 8-butyl-3,3-difluoro-8-methylcyclononyne.

Molecular Properties

Compound Name8-butyl-3,3-difluoro-8-methylcyclononyne
PubChem CID123476999
Molecular FormulaC14H22F2
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name8-butyl-3,3-difluoro-8-methylcyclononyne
SMILESCCCCC1(C)CC#CC(F)(F)CCCC1
InChIInChI=1S/C14H22F2/c1-3-4-8-13(2)9-5-6-11-14(15,16)12-7-10-13/h3-6,8-11H2,1-2H3
InChIKeyWOKDCACRERXSKV-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 54.79
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 8-butyl-3,3-difluoro-8-methylcyclononyne?
The IUPAC name of 8-butyl-3,3-difluoro-8-methylcyclononyne (CID 123476999) is 8-butyl-3,3-difluoro-8-methylcyclononyne.
What is the SMILES notation for 8-butyl-3,3-difluoro-8-methylcyclononyne?
The canonical SMILES for 8-butyl-3,3-difluoro-8-methylcyclononyne is CCCCC1(C)CC#CC(F)(F)CCCC1.
What is the InChIKey of 8-butyl-3,3-difluoro-8-methylcyclononyne?
The InChIKey is WOKDCACRERXSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2/c1-3-4-8-13(2)9-5-6-11-14(15,16)12-7-10-13/h3-6,8-11H2,1-2H3.
What are the key properties of 8-butyl-3,3-difluoro-8-methylcyclononyne?
8-butyl-3,3-difluoro-8-methylcyclononyne has a molecular weight of 228.33 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-3,3-difluoro-8-methylcyclononyne is sourced from PubChem (CID 123476999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).