bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate

C14H16F6O4 — CID 162617388

IUPACbis[(E)-6,6,6-trifluorohex-3-enyl] oxalate
SMILESO=C(OCC/C=C/CC(F)(F)F)C(=O)OCC/C=C/CC(F)(F)F
InChIInChI=1S/C14H16F6O4/c15-13(16,17)7-3-1-5-9-23-11(21)12(22)24-10-6-2-4-8-14(18,19)20/h1-4H,5-10H2/b3-1+,4-2+
InChIKeyADGPVHRIDHDCTA-ZPUQHVIOSA-N
MW362.27 g/mol
LogP3.87
Rot. Bonds8

About bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate

bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate (PubChem CID 162617388) has the molecular formula C14H16F6O4 and a molecular weight of 362.27 g/mol. Its IUPAC name is bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate.

Molecular Properties

Compound Namebis[(E)-6,6,6-trifluorohex-3-enyl] oxalate
PubChem CID162617388
Molecular FormulaC14H16F6O4
Molecular Weight362.27 g/mol
Exact Mass362.10
IUPAC Namebis[(E)-6,6,6-trifluorohex-3-enyl] oxalate
SMILESO=C(OCC/C=C/CC(F)(F)F)C(=O)OCC/C=C/CC(F)(F)F
InChIInChI=1S/C14H16F6O4/c15-13(16,17)7-3-1-5-9-23-11(21)12(22)24-10-6-2-4-8-14(18,19)20/h1-4H,5-10H2/b3-1+,4-2+
InChIKeyADGPVHRIDHDCTA-ZPUQHVIOSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,7,7-trifluorohept-4-enoic acid
CID 154391646
5,5,5-trifluoropent-2-enamide
CID 154272221
[(E)-4,4,4-trifluorobut-1-enyl] acetate
CID 87908862
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
(E)-5,5,5-trifluoropent-2-enoic acid
CID 55296417
[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
CID 15461361
(E)-1,1,1,7,7,8,8,8-octafluorooct-3-ene
CID 90213776
(Z)-4,4,4-trifluorobut-1-en-1-amine
CID 142852189
1-O-methyl 2-O-[(Z)-2,5,5,5-tetrafluoropent-2-enyl] oxalate
CID 155053272
hex-3-enyl 2,2-dimethylpropanoate
CID 3019988
[(3E,6Z)-nona-3,6-dienyl] (Z)-2-methylbut-2-enoate
CID 91692546

Frequently Asked Questions

What is the IUPAC name of bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate?
The IUPAC name of bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate (CID 162617388) is bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate.
What is the SMILES notation for bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate?
The canonical SMILES for bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate is O=C(OCC/C=C/CC(F)(F)F)C(=O)OCC/C=C/CC(F)(F)F.
What is the InChIKey of bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate?
The InChIKey is ADGPVHRIDHDCTA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C14H16F6O4/c15-13(16,17)7-3-1-5-9-23-11(21)12(22)24-10-6-2-4-8-14(18,19)20/h1-4H,5-10H2/b3-1+,4-2+.
What are the key properties of bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate?
bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate has a molecular weight of 362.27 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-6,6,6-trifluorohex-3-enyl] oxalate is sourced from PubChem (CID 162617388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).