1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C22H30F8O4 — CID 91694534

IUPAC1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H30F8O4/c1-2-3-4-5-6-7-8-9-10-11-15-33-17(31)13-12-14-18(32)34-16-20(25,26)22(29,30)21(27,28)19(23)24/h19H,2,5-16H2,1H3
InChIKeyXFBXOELCRLNSRF-UHFFFAOYSA-N
MW510.46 g/mol
LogP6.56
Rot. Bonds17

About 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91694534) has the molecular formula C22H30F8O4 and a molecular weight of 510.46 g/mol. Its IUPAC name is 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91694534
Molecular FormulaC22H30F8O4
Molecular Weight510.46 g/mol
Exact Mass510.20
IUPAC Name1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C22H30F8O4/c1-2-3-4-5-6-7-8-9-10-11-15-33-17(31)13-12-14-18(32)34-16-20(25,26)22(29,30)21(27,28)19(23)24/h19H,2,5-16H2,1H3
InChIKeyXFBXOELCRLNSRF-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pentadecafluorooctanoic acid, tridec-2-yn-1-yl ester
CID 91691561
Glutaric acid, 2,2,3,3-tetrafluoropropyl dodec-9-yn-1-yl ester
CID 91694532
Glutaric acid, 1,1,1-trifluoroprop-2-yl dodec-9-yn-1-yl ester
CID 91694651
Glutaric acid, 2,2,2-triluoroethyl nonyl ester
CID 91708876
Glutaric acid, decyl 2,2,2-triluoroethyl ester
CID 91708877
Glutaric acid, 2,2,2-triluoroethyl undecyl ester
CID 91708878
Glutaric acid, dodecyl 2,2,2-triluoroethyl ester
CID 91708879
Glutaric acid, 2,2,2-triluoroethyl tridecyl ester
CID 91708880
Glutaric acid, 2,2,2-triluoroethyl tetradecyl ester
CID 91708881
Glutaric acid, 2,2,2-triluoroethyl pentadecyl ester
CID 91708882
Glutaric acid, 2,2,2-triluoroethyl heptyl ester
CID 91708883
Glutaric acid, 2,2,2-triluoroethyl octyl ester
CID 91708884

Frequently Asked Questions

What is the IUPAC name of 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91694534) is 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CCC#CCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is XFBXOELCRLNSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F8O4/c1-2-3-4-5-6-7-8-9-10-11-15-33-17(31)13-12-14-18(32)34-16-20(25,26)22(29,30)21(27,28)19(23)24/h19H,2,5-16H2,1H3.
What are the key properties of 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 510.46 g/mol, XLogP of 6.56, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodec-9-ynyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91694534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).