1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane

C70H140F2O3 — CID 126586518

IUPAC1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane
SMILESCCC(C)CCCCCCCCCCCCCOCCC(CC(C)(C)C(CCOCCCCCCCCCCCCCCCCF)CC(C)(C)CCCOCCCCCCCCCCCCCCC(C)F)C(C)(C)C
InChIInChI=1S/C70H140F2O3/c1-11-64(2)50-43-37-31-25-19-18-24-30-35-41-47-57-74-60-52-66(68(4,5)6)63-70(9,10)67(53-61-75-58-48-42-36-29-22-16-13-12-15-21-27-33-39-45-55-71)62-69(7,8)54-49-59-73-56-46-40-34-28-23-17-14-20-26-32-38-44-51-65(3)72/h64-67H,11-63H2,1-10H3
InChIKeyJDXVZJOIYZHXBU-UHFFFAOYSA-N
MW1067.88 g/mol
LogP24.30
Rot. Bonds61

About 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane

1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane (PubChem CID 126586518) has the molecular formula C70H140F2O3 and a molecular weight of 1067.88 g/mol. Its IUPAC name is 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane.

Molecular Properties

Compound Name1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane
PubChem CID126586518
Molecular FormulaC70H140F2O3
Molecular Weight1067.88 g/mol
Exact Mass1067.08
IUPAC Name1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane
SMILESCCC(C)CCCCCCCCCCCCCOCCC(CC(C)(C)C(CCOCCCCCCCCCCCCCCCCF)CC(C)(C)CCCOCCCCCCCCCCCCCCC(C)F)C(C)(C)C
InChIInChI=1S/C70H140F2O3/c1-11-64(2)50-43-37-31-25-19-18-24-30-35-41-47-57-74-60-52-66(68(4,5)6)63-70(9,10)67(53-61-75-58-48-42-36-29-22-16-13-12-15-21-27-33-39-45-55-71)62-69(7,8)54-49-59-73-56-46-40-34-28-23-17-14-20-26-32-38-44-51-65(3)72/h64-67H,11-63H2,1-10H3
InChIKeyJDXVZJOIYZHXBU-UHFFFAOYSA-N
XLogP24.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds61
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.88
LogP ≤ 524.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane with MolForge

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Related Compounds

9-(3-Fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane
CID 54287764
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-(4-methylpentan-2-yl)decoxy]methyl]-10,12-dimethyltridecane
CID 88259070
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-9-[[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-(3,5,5-trimethylhexyl)decoxy]methyl]-12,14,14-trimethylpentadecane
CID 88260033
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8,10-dimethyl-7-[[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-(4-methylpentan-2-yl)octoxy]methyl]undecane
CID 88260639
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-10,12,12-trimethyl-7-[[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-(3,5,5-trimethylhexyl)octoxy]methyl]tridecane
CID 88261246
2,4-Difluoro-3,6,7,10-tetramethyl-11-(2-methylpropoxy)dodecane
CID 88552928
4-(1,1-Difluoro-2,2-dimethylpropyl)-5-(2,2-dimethylpropyl)-4-fluorooxepane
CID 89513884
1-(3,3-Dimethylbutan-2-yl)-2-(4,4-dimethylhexan-3-yl)-3-(1,1,1-trifluorobutan-2-yloxy)cyclobutane
CID 90863671
8-(Ethoxymethyl)-8-ethyl-3,3-difluoro-2,2-dimethyldecane
CID 118527073
2,2,3,8,8-Pentamethyl-6-(2,2,2-trifluoroethoxy)decane
CID 123411467
2-[2-(17-Fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
CID 126585944
1-[2-Tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane
CID 126585953

Frequently Asked Questions

What is the IUPAC name of 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane?
The IUPAC name of 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane (CID 126586518) is 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane.
What is the SMILES notation for 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane?
The canonical SMILES for 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane is CCC(C)CCCCCCCCCCCCCOCCC(CC(C)(C)C(CCOCCCCCCCCCCCCCCCCF)CC(C)(C)CCCOCCCCCCCCCCCCCCC(C)F)C(C)(C)C.
What is the InChIKey of 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane?
The InChIKey is JDXVZJOIYZHXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H140F2O3/c1-11-64(2)50-43-37-31-25-19-18-24-30-35-41-47-57-74-60-52-66(68(4,5)6)63-70(9,10)67(53-61-75-58-48-42-36-29-22-16-13-12-15-21-27-33-39-45-55-71)62-69(7,8)54-49-59-73-56-46-40-34-28-23-17-14-20-26-32-38-44-51-65(3)72/h64-67H,11-63H2,1-10H3.
What are the key properties of 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane?
1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane has a molecular weight of 1067.88 g/mol, XLogP of 24.30, 61 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane is sourced from PubChem (CID 126586518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).