1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate

C14H23F3O4 — CID 91708883

IUPAC1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-2-3-4-5-6-10-20-12(18)8-7-9-13(19)21-11-14(15,16)17/h2-11H2,1H3
InChIKeyAPGQYKVUIAMGJX-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.78
Rot. Bonds11

About 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate

1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (PubChem CID 91708883) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
PubChem CID91708883
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-2-3-4-5-6-10-20-12(18)8-7-9-13(19)21-11-14(15,16)17/h2-11H2,1H3
InChIKeyAPGQYKVUIAMGJX-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl hexafluoroglutarate
CID 9874
Diethyl 2,2-difluoropentanedioate
CID 20455495
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, 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

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (CID 91708883) is 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The InChIKey is APGQYKVUIAMGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-2-3-4-5-6-10-20-12(18)8-7-9-13(19)21-11-14(15,16)17/h2-11H2,1H3.
What are the key properties of 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is sourced from PubChem (CID 91708883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).