1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate

C18H24F8O4 — CID 91742888

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H24F8O4/c1-3-5-6-8-12(4-2)30-14(28)10-7-9-13(27)29-11-16(21,22)18(25,26)17(23,24)15(19)20/h4,12,15H,2-3,5-11H2,1H3
InChIKeyMCCVSESGNIDAFN-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.55
Rot. Bonds15

About 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate (PubChem CID 91742888) has the molecular formula C18H24F8O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate
PubChem CID91742888
Molecular FormulaC18H24F8O4
Molecular Weight456.37 g/mol
Exact Mass456.15
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H24F8O4/c1-3-5-6-8-12(4-2)30-14(28)10-7-9-13(27)29-11-16(21,22)18(25,26)17(23,24)15(19)20/h4,12,15H,2-3,5-11H2,1H3
InChIKeyMCCVSESGNIDAFN-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.55
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'}

Analyze 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate with MolForge

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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, oct-1-en-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736588

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate (CID 91742888) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate?
The InChIKey is MCCVSESGNIDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F8O4/c1-3-5-6-8-12(4-2)30-14(28)10-7-9-13(27)29-11-16(21,22)18(25,26)17(23,24)15(19)20/h4,12,15H,2-3,5-11H2,1H3.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate has a molecular weight of 456.37 g/mol, XLogP of 5.55, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-oct-1-en-3-yl pentanedioate is sourced from PubChem (CID 91742888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).