3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one

C8H8F6O2 — CID 97049766

IUPAC3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one
SMILESC=C(OCC(F)(F)[C@@H](F)C(F)(F)F)C(C)=O
InChIInChI=1S/C8H8F6O2/c1-4(15)5(2)16-3-7(10,11)6(9)8(12,13)14/h6H,2-3H2,1H3/t6-/m1/s1
InChIKeyGVXCWIOFPKSNTF-ZCFIWIBFSA-N
MW250.14 g/mol
LogP2.64
Rot. Bonds5

About 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one

3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one (PubChem CID 97049766) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one
PubChem CID97049766
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one
SMILESC=C(OCC(F)(F)[C@@H](F)C(F)(F)F)C(C)=O
InChIInChI=1S/C8H8F6O2/c1-4(15)5(2)16-3-7(10,11)6(9)8(12,13)14/h6H,2-3H2,1H3/t6-/m1/s1
InChIKeyGVXCWIOFPKSNTF-ZCFIWIBFSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-Butoxy-1,1,1-trifluorobut-3-en-2-one
CID 15767063
3-Ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 45119163
1,1,1-Trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one
CID 87241656
2-Ethoxy-4,4-difluorohexa-1,5-dien-3-one
CID 123433422
3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)but-3-en-2-one
CID 71773649
3-(2,2,2-Trifluoroethoxy)but-3-en-2-one
CID 71773825
3-(2,2,3,3,3-Pentafluoropropoxy)but-3-en-2-one
CID 71773826
3-(2,2,3,3-Tetrafluoropropoxy)but-3-en-2-one
CID 71773827
3-(2-Fluoroethoxy)but-3-en-2-one
CID 71773972
3-[(3S)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one
CID 97049765
3-Methyl-1-(2,2,3,3-tetrafluoropropoxy)but-3-en-2-one
CID 103473631

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one?
The IUPAC name of 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one (CID 97049766) is 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one.
What is the SMILES notation for 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one?
The canonical SMILES for 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one is C=C(OCC(F)(F)[C@@H](F)C(F)(F)F)C(C)=O.
What is the InChIKey of 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one?
The InChIKey is GVXCWIOFPKSNTF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-4(15)5(2)16-3-7(10,11)6(9)8(12,13)14/h6H,2-3H2,1H3/t6-/m1/s1.
What are the key properties of 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one?
3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one has a molecular weight of 250.14 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,2,3,4,4,4-hexafluorobutoxy]but-3-en-2-one is sourced from PubChem (CID 97049766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).