1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate

C46H79F12NO5 — CID 169189855

IUPAC1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate
SMILESO=C(CCCCCCN(CCO)CCCCCCC(=O)OC(CCCCCCCC(F)(F)F)CCCCCC(F)(F)F)OC(CCCCCCCC(F)(F)F)CCCCCC(F)(F)F
InChIInChI=1S/C46H79F12NO5/c47-43(48,49)31-19-7-1-3-13-25-39(27-15-11-21-33-45(53,54)55)63-41(61)29-17-5-9-23-35-59(37-38-60)36-24-10-6-18-30-42(62)64-40(28-16-12-22-34-46(56,57)58)26-14-4-2-8-20-32-44(50,51)52/h39-40,60H,1-38H2
InChIKeyJVLCASXKILETDR-UHFFFAOYSA-N
MW954.12 g/mol
LogP15.62
Rot. Bonds42

About 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate

1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate (PubChem CID 169189855) has the molecular formula C46H79F12NO5 and a molecular weight of 954.12 g/mol. Its IUPAC name is 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate.

Molecular Properties

Compound Name1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate
PubChem CID169189855
Molecular FormulaC46H79F12NO5
Molecular Weight954.12 g/mol
Exact Mass953.58
IUPAC Name1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate
SMILESO=C(CCCCCCN(CCO)CCCCCCC(=O)OC(CCCCCCCC(F)(F)F)CCCCCC(F)(F)F)OC(CCCCCCCC(F)(F)F)CCCCCC(F)(F)F
InChIInChI=1S/C46H79F12NO5/c47-43(48,49)31-19-7-1-3-13-25-39(27-15-11-21-33-45(53,54)55)63-41(61)29-17-5-9-23-35-59(37-38-60)36-24-10-6-18-30-42(62)64-40(28-16-12-22-34-46(56,57)58)26-14-4-2-8-20-32-44(50,51)52/h39-40,60H,1-38H2
InChIKeyJVLCASXKILETDR-UHFFFAOYSA-N
XLogP15.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.12
LogP ≤ 515.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate with MolForge

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Related Compounds

hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-(2-hydroxyethylamino)heptanoate
CID 176800294
octadecan-9-yl 8-[2-hydroxyethyl-[8-(4-methyldodecan-4-yloxy)-8-oxooctyl]amino]octanoate
CID 146564448
hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278526

Frequently Asked Questions

What is the IUPAC name of 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate?
The IUPAC name of 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate (CID 169189855) is 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate.
What is the SMILES notation for 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate?
The canonical SMILES for 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate is O=C(CCCCCCN(CCO)CCCCCCC(=O)OC(CCCCCCCC(F)(F)F)CCCCCC(F)(F)F)OC(CCCCCCCC(F)(F)F)CCCCCC(F)(F)F.
What is the InChIKey of 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate?
The InChIKey is JVLCASXKILETDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H79F12NO5/c47-43(48,49)31-19-7-1-3-13-25-39(27-15-11-21-33-45(53,54)55)63-41(61)29-17-5-9-23-35-59(37-38-60)36-24-10-6-18-30-42(62)64-40(28-16-12-22-34-46(56,57)58)26-14-4-2-8-20-32-44(50,51)52/h39-40,60H,1-38H2.
What are the key properties of 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate?
1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate has a molecular weight of 954.12 g/mol, XLogP of 15.62, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,15,15,15-hexafluoropentadecan-7-yl 7-[[7-(1,1,1,15,15,15-hexafluoropentadecan-7-yloxy)-7-oxoheptyl]-(2-hydroxyethyl)amino]heptanoate is sourced from PubChem (CID 169189855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).