2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane

C12H17F3O — CID 58478643

IUPAC2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane
SMILESC#CCC1CCC(CCCCC(F)(F)F)O1
InChIInChI=1S/C12H17F3O/c1-2-5-10-7-8-11(16-10)6-3-4-9-12(13,14)15/h1,10-11H,3-9H2
InChIKeyJCUWIDGQPDUVNC-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.68
Rot. Bonds5

About 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane

2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane (PubChem CID 58478643) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane.

Molecular Properties

Compound Name2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane
PubChem CID58478643
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane
SMILESC#CCC1CCC(CCCCC(F)(F)F)O1
InChIInChI=1S/C12H17F3O/c1-2-5-10-7-8-11(16-10)6-3-4-9-12(13,14)15/h1,10-11H,3-9H2
InChIKeyJCUWIDGQPDUVNC-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane?
The IUPAC name of 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane (CID 58478643) is 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane.
What is the SMILES notation for 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane?
The canonical SMILES for 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane is C#CCC1CCC(CCCCC(F)(F)F)O1.
What is the InChIKey of 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane?
The InChIKey is JCUWIDGQPDUVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-2-5-10-7-8-11(16-10)6-3-4-9-12(13,14)15/h1,10-11H,3-9H2.
What are the key properties of 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane?
2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane has a molecular weight of 234.26 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane is sourced from PubChem (CID 58478643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).