(3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene

C11H19F3O3 — CID 147902665

IUPAC(3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene
SMILESC=C[C@H](OCC(OC)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-6-8(11(12,13)14)16-7-9(15-5)17-10(2,3)4/h6,8-9H,1,7H2,2-5H3/t8-,9?/m0/s1
InChIKeyIEOORKHHFLJECK-IENPIDJESA-N
MW256.26 g/mol
LogP2.91
Rot. Bonds6

About (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene

(3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene (PubChem CID 147902665) has the molecular formula C11H19F3O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene
PubChem CID147902665
Molecular FormulaC11H19F3O3
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Name(3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene
SMILESC=C[C@H](OCC(OC)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-6-8(11(12,13)14)16-7-9(15-5)17-10(2,3)4/h6,8-9H,1,7H2,2-5H3/t8-,9?/m0/s1
InChIKeyIEOORKHHFLJECK-IENPIDJESA-N
XLogP2.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene?
The IUPAC name of (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene (CID 147902665) is (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene is C=C[C@H](OCC(OC)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene?
The InChIKey is IEOORKHHFLJECK-IENPIDJESA-N. The full InChI is InChI=1S/C11H19F3O3/c1-6-8(11(12,13)14)16-7-9(15-5)17-10(2,3)4/h6,8-9H,1,7H2,2-5H3/t8-,9?/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene?
(3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene has a molecular weight of 256.26 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-[2-methoxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]but-1-ene is sourced from PubChem (CID 147902665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).