1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane

C47H95FO2 — CID 126585953

IUPAC1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane
SMILESCCC(C)CCCCCCCCCCCCCOCCC(C)(C)CC(COCCCCCCCCCCCCCCCCCCF)C(C)(C)C
InChIInChI=1S/C47H95FO2/c1-8-44(2)36-32-28-24-20-16-15-19-22-26-30-34-39-49-41-37-47(6,7)42-45(46(3,4)5)43-50-40-35-31-27-23-18-14-12-10-9-11-13-17-21-25-29-33-38-48/h44-45H,8-43H2,1-7H3
InChIKeySYACCDWIDZHFPB-UHFFFAOYSA-N
MW711.27 g/mol
LogP16.43
Rot. Bonds40

About 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane

1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane (PubChem CID 126585953) has the molecular formula C47H95FO2 and a molecular weight of 711.27 g/mol. Its IUPAC name is 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane.

Molecular Properties

Compound Name1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane
PubChem CID126585953
Molecular FormulaC47H95FO2
Molecular Weight711.27 g/mol
Exact Mass710.73
IUPAC Name1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane
SMILESCCC(C)CCCCCCCCCCCCCOCCC(C)(C)CC(COCCCCCCCCCCCCCCCCCCF)C(C)(C)C
InChIInChI=1S/C47H95FO2/c1-8-44(2)36-32-28-24-20-16-15-19-22-26-30-34-39-49-41-37-47(6,7)42-45(46(3,4)5)43-50-40-35-31-27-23-18-14-12-10-9-11-13-17-21-25-29-33-38-48/h44-45H,8-43H2,1-7H3
InChIKeySYACCDWIDZHFPB-UHFFFAOYSA-N
XLogP16.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.27
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-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-[2-(17-Fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
CID 126585944
1-Fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane
CID 126585962
1-(3-Tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane
CID 126585970
1-(15-Fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane
CID 126586518
1,1,1,2,2-Pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane
CID 126586524
1-Fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane
CID 126586742
1-(17-Fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane
CID 126586744
1,1,1,2,2-Pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane
CID 126586745

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane?
The IUPAC name of 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane (CID 126585953) is 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane.
What is the SMILES notation for 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane?
The canonical SMILES for 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane is CCC(C)CCCCCCCCCCCCCOCCC(C)(C)CC(COCCCCCCCCCCCCCCCCCCF)C(C)(C)C.
What is the InChIKey of 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane?
The InChIKey is SYACCDWIDZHFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95FO2/c1-8-44(2)36-32-28-24-20-16-15-19-22-26-30-34-39-49-41-37-47(6,7)42-45(46(3,4)5)43-50-40-35-31-27-23-18-14-12-10-9-11-13-17-21-25-29-33-38-48/h44-45H,8-43H2,1-7H3.
What are the key properties of 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane?
1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane has a molecular weight of 711.27 g/mol, XLogP of 16.43, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane is sourced from PubChem (CID 126585953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).