5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C16H24F4O4 — CID 91736588

IUPAC5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H24F4O4/c1-3-5-6-8-12(4-2)24-14(22)10-7-9-13(21)23-11-16(19,20)15(17)18/h4,12,15H,2-3,5-11H2,1H3
InChIKeyDINFURYISBXMQS-UHFFFAOYSA-N
MW356.36 g/mol
LogP4.28
Rot. Bonds13

About 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736588) has the molecular formula C16H24F4O4 and a molecular weight of 356.36 g/mol. Its IUPAC name is 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736588
Molecular FormulaC16H24F4O4
Molecular Weight356.36 g/mol
Exact Mass356.16
IUPAC Name5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H24F4O4/c1-3-5-6-8-12(4-2)24-14(22)10-7-9-13(21)23-11-16(19,20)15(17)18/h4,12,15H,2-3,5-11H2,1H3
InChIKeyDINFURYISBXMQS-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Octen-3-ol, heptafluorobutyrate
CID 91695233
Glutaric acid, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303
Glutaric acid, hexa-1,5-dien-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734353
Glutaric acid, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Glutaric acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734368
Glutaric acid, 1,1,1-trifluoroprop-2-yl oct-3-en-2-yl ester
CID 91734371
Succinic acid, 2,2,3,3-tetrafluoropropyl oct-1-en-3-yl ester
CID 91734875
Glutaric acid, but-3-en-2-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736436
Glutaric acid, 2,2,3,3-tetrafluoropropyl oct-3-en-2-yl ester
CID 91736561
Glutaric acid, 2,2,3,3-tetrafluoropropyl undec-2-enyl ester
CID 91736582
Glutaric acid, hexa-1,5-dien-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736586
Glutaric acid, dodec-2-en-1-yl 2,2,3,3,3-pentafluoropropyl ester
CID 91738427

Frequently Asked Questions

What is the IUPAC name of 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736588) is 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is DINFURYISBXMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F4O4/c1-3-5-6-8-12(4-2)24-14(22)10-7-9-13(21)23-11-16(19,20)15(17)18/h4,12,15H,2-3,5-11H2,1H3.
What are the key properties of 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 356.36 g/mol, XLogP of 4.28, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).