[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate

C8H8F6O2 — CID 98041605

IUPAC[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(F)(F)[C@H](F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-2-3-5(15)16-4-7(10,11)6(9)8(12,13)14/h2-3,6H,4H2,1H3/b3-2+/t6-/m0/s1
InChIKeyLSOMBKUOOXWOQG-SZKDQXIBSA-N
MW250.14 g/mol
LogP2.64
Rot. Bonds4

About [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate

[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate (PubChem CID 98041605) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
PubChem CID98041605
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(F)(F)[C@H](F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-2-3-5(15)16-4-7(10,11)6(9)8(12,13)14/h2-3,6H,4H2,1H3/b3-2+/t6-/m0/s1
InChIKeyLSOMBKUOOXWOQG-SZKDQXIBSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
2,2,3,4,4,4-hexafluorobutyl propan-2-yl carbonate
CID 112758191
[(3R)-2,2,3,4,4,4-hexafluorobutyl] propyl carbonate
CID 99769633
4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate
CID 71381327
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
CID 174558198
butyl 2,2,3,4,4,4-hexafluorobutyl carbonate
CID 112758192
[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769689
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
CID 91694917

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate?
The IUPAC name of [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate (CID 98041605) is [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate.
What is the SMILES notation for [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate?
The canonical SMILES for [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(F)(F)[C@H](F)C(F)(F)F.
What is the InChIKey of [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate?
The InChIKey is LSOMBKUOOXWOQG-SZKDQXIBSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-2-3-5(15)16-4-7(10,11)6(9)8(12,13)14/h2-3,6H,4H2,1H3/b3-2+/t6-/m0/s1.
What are the key properties of [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate?
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate has a molecular weight of 250.14 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate is sourced from PubChem (CID 98041605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).