7-ethyl-8-fluoro-2,7-dimethylnon-4-yne

C13H23F — CID 58088323

IUPAC7-ethyl-8-fluoro-2,7-dimethylnon-4-yne
SMILESCCC(C)(CC#CCC(C)C)C(C)F
InChIInChI=1S/C13H23F/c1-6-13(5,12(4)14)10-8-7-9-11(2)3/h11-12H,6,9-10H2,1-5H3
InChIKeyPLFBMJUAZPXMGY-UHFFFAOYSA-N
MW198.32 g/mol
LogP4.20
Rot. Bonds4

About 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne

7-ethyl-8-fluoro-2,7-dimethylnon-4-yne (PubChem CID 58088323) has the molecular formula C13H23F and a molecular weight of 198.32 g/mol. Its IUPAC name is 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne.

Molecular Properties

Compound Name7-ethyl-8-fluoro-2,7-dimethylnon-4-yne
PubChem CID58088323
Molecular FormulaC13H23F
Molecular Weight198.32 g/mol
Exact Mass198.18
IUPAC Name7-ethyl-8-fluoro-2,7-dimethylnon-4-yne
SMILESCCC(C)(CC#CCC(C)C)C(C)F
InChIInChI=1S/C13H23F/c1-6-13(5,12(4)14)10-8-7-9-11(2)3/h11-12H,6,9-10H2,1-5H3
InChIKeyPLFBMJUAZPXMGY-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.32
LogP ≤ 54.20
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 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne?
The IUPAC name of 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne (CID 58088323) is 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne.
What is the SMILES notation for 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne?
The canonical SMILES for 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne is CCC(C)(CC#CCC(C)C)C(C)F.
What is the InChIKey of 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne?
The InChIKey is PLFBMJUAZPXMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F/c1-6-13(5,12(4)14)10-8-7-9-11(2)3/h11-12H,6,9-10H2,1-5H3.
What are the key properties of 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne?
7-ethyl-8-fluoro-2,7-dimethylnon-4-yne has a molecular weight of 198.32 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-fluoro-2,7-dimethylnon-4-yne is sourced from PubChem (CID 58088323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).