5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C17H20F8O4 — CID 91742889

IUPAC5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=CCC(CC=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H20F8O4/c1-3-6-11(7-4-2)29-13(27)9-5-8-12(26)28-10-15(20,21)17(24,25)16(22,23)14(18)19/h3-4,11,14H,1-2,5-10H2
InChIKeyKTOQVTJPMWQGKY-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.93
Rot. Bonds14

About 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91742889) has the molecular formula C17H20F8O4 and a molecular weight of 440.33 g/mol. Its IUPAC name is 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91742889
Molecular FormulaC17H20F8O4
Molecular Weight440.33 g/mol
Exact Mass440.12
IUPAC Name5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=CCC(CC=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H20F8O4/c1-3-6-11(7-4-2)29-13(27)9-5-8-12(26)28-10-15(20,21)17(24,25)16(22,23)14(18)19/h3-4,11,14H,1-2,5-10H2
InChIKeyKTOQVTJPMWQGKY-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-enyl ester
CID 91697808
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-hex-3-enyl ester
CID 91697809
Glutaric acid, hex-4-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91697810
Glutaric acid, hex-4-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91697833
Glutaric acid, hex-4-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91697834
Glutaric acid, hexa-1,5-dien-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734353
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, 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
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl hept-1,6-dien-4-yl ester
CID 91742198
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl but-3-en-1-yl ester
CID 91742858

Frequently Asked Questions

What is the IUPAC name of 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91742889) is 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is C=CCC(CC=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is KTOQVTJPMWQGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F8O4/c1-3-6-11(7-4-2)29-13(27)9-5-8-12(26)28-10-15(20,21)17(24,25)16(22,23)14(18)19/h3-4,11,14H,1-2,5-10H2.
What are the key properties of 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 440.33 g/mol, XLogP of 4.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91742889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).