1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate

C15H20F8O4 — CID 91741686

IUPAC1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
SMILESCCCCCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H20F8O4/c1-2-3-4-5-6-7-26-10(24)8-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h12H,2-9H2,1H3
InChIKeyNXQYEFBWCQBWPG-UHFFFAOYSA-N
MW416.31 g/mol
LogP4.60
Rot. Bonds13

About 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate

1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate (PubChem CID 91741686) has the molecular formula C15H20F8O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
PubChem CID91741686
Molecular FormulaC15H20F8O4
Molecular Weight416.31 g/mol
Exact Mass416.12
IUPAC Name1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
SMILESCCCCCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H20F8O4/c1-2-3-4-5-6-7-26-10(24)8-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h12H,2-9H2,1H3
InChIKeyNXQYEFBWCQBWPG-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 21057579
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The IUPAC name of 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate (CID 91741686) is 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The canonical SMILES for 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate is CCCCCCCOC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
The InChIKey is NXQYEFBWCQBWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F8O4/c1-2-3-4-5-6-7-26-10(24)8-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h12H,2-9H2,1H3.
What are the key properties of 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate?
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate has a molecular weight of 416.31 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate is sourced from PubChem (CID 91741686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).