1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C20H31F3O4 — CID 91694651

IUPAC1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C20H31F3O4/c1-3-4-5-6-7-8-9-10-11-12-16-26-18(24)14-13-15-19(25)27-17(2)20(21,22)23/h17H,3,6-16H2,1-2H3
InChIKeySRWZSOXNPBJYAL-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.34
Rot. Bonds13

About 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91694651) has the molecular formula C20H31F3O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91694651
Molecular FormulaC20H31F3O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCC#CCCCCCCCCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C20H31F3O4/c1-3-4-5-6-7-8-9-10-11-12-16-26-18(24)14-13-15-19(25)27-17(2)20(21,22)23/h17H,3,6-16H2,1-2H3
InChIKeySRWZSOXNPBJYAL-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, 2,2,3,3-tetrafluoropropyl dodec-9-yn-1-yl ester
CID 91694532
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl dodec-9-yn-1-yl ester
CID 91694534
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
Glutaric acid, 2,2,2-triluoroethyl hexadecyl ester
CID 91708885

Frequently Asked Questions

What is the IUPAC name of 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91694651) is 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCC#CCCCCCCCCOC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is SRWZSOXNPBJYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O4/c1-3-4-5-6-7-8-9-10-11-12-16-26-18(24)14-13-15-19(25)27-17(2)20(21,22)23/h17H,3,6-16H2,1-2H3.
What are the key properties of 1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-dodec-9-ynyl 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 392.46 g/mol, XLogP of 5.34, 13 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-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91694651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).