1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane

C42H85FO2 — CID 126586742

IUPAC1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane
SMILESCCCCCCCCCCCCCCCOCC(CC(C)(C)CCOCCCCCCCCCCCCCCCF)C(C)(C)C
InChIInChI=1S/C42H85FO2/c1-7-8-9-10-11-12-13-16-20-23-26-29-32-36-45-39-40(41(2,3)4)38-42(5,6)33-37-44-35-31-28-25-22-19-17-14-15-18-21-24-27-30-34-43/h40H,7-39H2,1-6H3
InChIKeyFBDKFMXUFOVFHA-UHFFFAOYSA-N
MW641.14 g/mol
LogP14.62
Rot. Bonds36

About 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane

1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane (PubChem CID 126586742) has the molecular formula C42H85FO2 and a molecular weight of 641.14 g/mol. Its IUPAC name is 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane.

Molecular Properties

Compound Name1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane
PubChem CID126586742
Molecular FormulaC42H85FO2
Molecular Weight641.14 g/mol
Exact Mass640.65
IUPAC Name1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane
SMILESCCCCCCCCCCCCCCCOCC(CC(C)(C)CCOCCCCCCCCCCCCCCCF)C(C)(C)C
InChIInChI=1S/C42H85FO2/c1-7-8-9-10-11-12-13-16-20-23-26-29-32-36-45-39-40(41(2,3)4)38-42(5,6)33-37-44-35-31-28-25-22-19-17-14-15-18-21-24-27-30-34-43/h40H,7-39H2,1-6H3
InChIKeyFBDKFMXUFOVFHA-UHFFFAOYSA-N
XLogP14.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.14
LogP ≤ 514.62
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-[2-Tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane
CID 126585953
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-(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-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane?
The IUPAC name of 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane (CID 126586742) is 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane.
What is the SMILES notation for 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane?
The canonical SMILES for 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane is CCCCCCCCCCCCCCCOCC(CC(C)(C)CCOCCCCCCCCCCCCCCCF)C(C)(C)C.
What is the InChIKey of 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane?
The InChIKey is FBDKFMXUFOVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85FO2/c1-7-8-9-10-11-12-13-16-20-23-26-29-32-36-45-39-40(41(2,3)4)38-42(5,6)33-37-44-35-31-28-25-22-19-17-14-15-18-21-24-27-30-34-43/h40H,7-39H2,1-6H3.
What are the key properties of 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane?
1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane has a molecular weight of 641.14 g/mol, XLogP of 14.62, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane is sourced from PubChem (CID 126586742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).