(1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene

C15H23F — CID 167223403

IUPAC(1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene
SMILESC#CC1/C=C\CC(C)C(F)C(C(C)CC)C1
InChIInChI=1S/C15H23F/c1-5-11(3)14-10-13(6-2)9-7-8-12(4)15(14)16/h2,7,9,11-15H,5,8,10H2,1,3-4H3/b9-7-
InChIKeyJXIIOPHFNKJFEP-CLFYSBASSA-N
MW222.35 g/mol
LogP4.22
Rot. Bonds2

About (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene

(1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene (PubChem CID 167223403) has the molecular formula C15H23F and a molecular weight of 222.35 g/mol. Its IUPAC name is (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene.

Molecular Properties

Compound Name(1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene
PubChem CID167223403
Molecular FormulaC15H23F
Molecular Weight222.35 g/mol
Exact Mass222.18
IUPAC Name(1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene
SMILESC#CC1/C=C\CC(C)C(F)C(C(C)CC)C1
InChIInChI=1S/C15H23F/c1-5-11(3)14-10-13(6-2)9-7-8-12(4)15(14)16/h2,7,9,11-15H,5,8,10H2,1,3-4H3/b9-7-
InChIKeyJXIIOPHFNKJFEP-CLFYSBASSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 91497215
CID 91497215
CID 89096493
CID 89096493
CID 89098823
CID 89098823
CID 121473233
CID 121473233
CID 121473235
CID 121473235
CID 121473272
CID 121473272
CID 121473275
CID 121473275
CID 123599295
CID 123599295
CID 123754349
CID 123754349
CID 130400071
CID 130400071
CID 132247920
CID 132247920
CID 134525330
CID 134525330

Frequently Asked Questions

What is the IUPAC name of (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene?
The IUPAC name of (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene (CID 167223403) is (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene.
What is the SMILES notation for (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene?
The canonical SMILES for (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene is C#CC1/C=C\CC(C)C(F)C(C(C)CC)C1.
What is the InChIKey of (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene?
The InChIKey is JXIIOPHFNKJFEP-CLFYSBASSA-N. The full InChI is InChI=1S/C15H23F/c1-5-11(3)14-10-13(6-2)9-7-8-12(4)15(14)16/h2,7,9,11-15H,5,8,10H2,1,3-4H3/b9-7-.
What are the key properties of (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene?
(1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene has a molecular weight of 222.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5-butan-2-yl-3-ethynyl-6-fluoro-7-methylcyclooctene is sourced from PubChem (CID 167223403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).