[(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate

C14H18F6O5 — CID 134889183

IUPAC[(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate
SMILESC=C[C@H](CCCCCOC(C)=O)OC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O5/c1-3-10(7-5-4-6-8-23-9(2)21)24-12(22)25-11(13(15,16)17)14(18,19)20/h3,10-11H,1,4-8H2,2H3/t10-/m1/s1
InChIKeyPPNNPINAHLQTQP-SNVBAGLBSA-N
MW380.28 g/mol
LogP4.31
Rot. Bonds9

About [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate

[(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate (PubChem CID 134889183) has the molecular formula C14H18F6O5 and a molecular weight of 380.28 g/mol. Its IUPAC name is [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate.

Molecular Properties

Compound Name[(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate
PubChem CID134889183
Molecular FormulaC14H18F6O5
Molecular Weight380.28 g/mol
Exact Mass380.11
IUPAC Name[(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate
SMILESC=C[C@H](CCCCCOC(C)=O)OC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O5/c1-3-10(7-5-4-6-8-23-9(2)21)24-12(22)25-11(13(15,16)17)14(18,19)20/h3,10-11H,1,4-8H2,2H3/t10-/m1/s1
InChIKeyPPNNPINAHLQTQP-SNVBAGLBSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Octen-3-ol, trifluoroacetate
CID 14535359
1-Octen-3-ol, pentafluoropropionate
CID 91691550
1-Octen-3-ol, heptafluorobutyrate
CID 91695233
[(3S)-dodec-1-en-3-yl] 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
CID 134889383
Dodec-1-en-3-yl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
CID 101251049
1-Octen-3-yl 2,3,3,3-tetrafluoropropionate
CID 19891412
(7R)-3-[2,2-difluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]-7-fluorooct-1-ene
CID 54392831
1,1-Difluoronon-1-en-3-yl acetate
CID 11830965
[(3S)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535360
[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535361
Dodec-1-en-3-yl trifluoroacetate
CID 71364729
(2,2,2-Trifluoro-1-oct-1-en-3-yloxyethyl) acetate
CID 101041639

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate?
The IUPAC name of [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate (CID 134889183) is [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate.
What is the SMILES notation for [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate?
The canonical SMILES for [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate is C=C[C@H](CCCCCOC(C)=O)OC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate?
The InChIKey is PPNNPINAHLQTQP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18F6O5/c1-3-10(7-5-4-6-8-23-9(2)21)24-12(22)25-11(13(15,16)17)14(18,19)20/h3,10-11H,1,4-8H2,2H3/t10-/m1/s1.
What are the key properties of [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate?
[(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate has a molecular weight of 380.28 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate is sourced from PubChem (CID 134889183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).