(6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne

C18H29F — CID 167192669

IUPAC(6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne
SMILESC=CCCC(C)(/C=C(\C)C#CCCCF)CCCC
InChIInChI=1S/C18H29F/c1-5-7-13-18(4,14-8-6-2)16-17(3)12-10-9-11-15-19/h5,16H,1,6-9,11,13-15H2,2-4H3/b17-16+
InChIKeyCQSAEIVUBCEHCY-WUKNDPDISA-N
MW264.43 g/mol
LogP5.85
Rot. Bonds9

About (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne

(6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne (PubChem CID 167192669) has the molecular formula C18H29F and a molecular weight of 264.43 g/mol. Its IUPAC name is (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne.

Molecular Properties

Compound Name(6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne
PubChem CID167192669
Molecular FormulaC18H29F
Molecular Weight264.43 g/mol
Exact Mass264.23
IUPAC Name(6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne
SMILESC=CCCC(C)(/C=C(\C)C#CCCCF)CCCC
InChIInChI=1S/C18H29F/c1-5-7-13-18(4,14-8-6-2)16-17(3)12-10-9-11-15-19/h5,16H,1,6-9,11,13-15H2,2-4H3/b17-16+
InChIKeyCQSAEIVUBCEHCY-WUKNDPDISA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne?
The IUPAC name of (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne (CID 167192669) is (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne.
What is the SMILES notation for (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne?
The canonical SMILES for (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne is C=CCCC(C)(/C=C(\C)C#CCCCF)CCCC.
What is the InChIKey of (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne?
The InChIKey is CQSAEIVUBCEHCY-WUKNDPDISA-N. The full InChI is InChI=1S/C18H29F/c1-5-7-13-18(4,14-8-6-2)16-17(3)12-10-9-11-15-19/h5,16H,1,6-9,11,13-15H2,2-4H3/b17-16+.
What are the key properties of (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne?
(6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne has a molecular weight of 264.43 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-butyl-12-fluoro-5,7-dimethyldodeca-1,6-dien-8-yne is sourced from PubChem (CID 167192669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).