3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne

C12H19FO — CID 134551541

IUPAC3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne
SMILESCC(C)OC1CCCC#CC(C)(F)C1
InChIInChI=1S/C12H19FO/c1-10(2)14-11-7-5-4-6-8-12(3,13)9-11/h10-11H,4-5,7,9H2,1-3H3
InChIKeyITLOVIXCJVSYST-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.09
Rot. Bonds2

About 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne

3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne (PubChem CID 134551541) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne.

Molecular Properties

Compound Name3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne
PubChem CID134551541
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne
SMILESCC(C)OC1CCCC#CC(C)(F)C1
InChIInChI=1S/C12H19FO/c1-10(2)14-11-7-5-4-6-8-12(3,13)9-11/h10-11H,4-5,7,9H2,1-3H3
InChIKeyITLOVIXCJVSYST-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne?
The IUPAC name of 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne (CID 134551541) is 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne.
What is the SMILES notation for 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne?
The canonical SMILES for 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne is CC(C)OC1CCCC#CC(C)(F)C1.
What is the InChIKey of 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne?
The InChIKey is ITLOVIXCJVSYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-10(2)14-11-7-5-4-6-8-12(3,13)9-11/h10-11H,4-5,7,9H2,1-3H3.
What are the key properties of 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne?
3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne has a molecular weight of 198.28 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-5-propan-2-yloxycyclooctyne is sourced from PubChem (CID 134551541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).