(4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane

C15H24F6O2 — CID 91694992

IUPAC(4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCCCCC[C@@H]1OC(C(F)(F)F)(C(F)(F)F)O[C@H]1CC
InChIInChI=1S/C15H24F6O2/c1-3-5-6-7-8-9-10-12-11(4-2)22-13(23-12,14(16,17)18)15(19,20)21/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyRXIWGHFITFXAAR-RYUDHWBXSA-N
MW350.34 g/mol
LogP5.75
Rot. Bonds8

About (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane

(4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 91694992) has the molecular formula C15H24F6O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID91694992
Molecular FormulaC15H24F6O2
Molecular Weight350.34 g/mol
Exact Mass350.17
IUPAC Name(4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCCCCC[C@@H]1OC(C(F)(F)F)(C(F)(F)F)O[C@H]1CC
InChIInChI=1S/C15H24F6O2/c1-3-5-6-7-8-9-10-12-11(4-2)22-13(23-12,14(16,17)18)15(19,20)21/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyRXIWGHFITFXAAR-RYUDHWBXSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.34
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (CID 91694992) is (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is CCCCCCCC[C@@H]1OC(C(F)(F)F)(C(F)(F)F)O[C@H]1CC.
What is the InChIKey of (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is RXIWGHFITFXAAR-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H24F6O2/c1-3-5-6-7-8-9-10-12-11(4-2)22-13(23-12,14(16,17)18)15(19,20)21/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
(4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 350.34 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 91694992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).