1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane

C44H89FO2 — CID 126585970

IUPAC1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane
SMILESCCCCCCCCCCCCCCCOCCCC(C)(C)CC(CCOCCCCCCCCCCCCCCCF)C(C)(C)C
InChIInChI=1S/C44H89FO2/c1-7-8-9-10-11-12-13-16-19-22-25-28-31-37-46-39-33-35-44(5,6)41-42(43(2,3)4)34-40-47-38-32-29-26-23-20-17-14-15-18-21-24-27-30-36-45/h42H,7-41H2,1-6H3
InChIKeyFUWJSPAZPDRSSI-UHFFFAOYSA-N
MW669.19 g/mol
LogP15.40
Rot. Bonds38

About 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane

1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane (PubChem CID 126585970) has the molecular formula C44H89FO2 and a molecular weight of 669.19 g/mol. Its IUPAC name is 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane.

Molecular Properties

Compound Name1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane
PubChem CID126585970
Molecular FormulaC44H89FO2
Molecular Weight669.19 g/mol
Exact Mass668.68
IUPAC Name1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane
SMILESCCCCCCCCCCCCCCCOCCCC(C)(C)CC(CCOCCCCCCCCCCCCCCCF)C(C)(C)C
InChIInChI=1S/C44H89FO2/c1-7-8-9-10-11-12-13-16-19-22-25-28-31-37-46-39-33-35-44(5,6)41-42(43(2,3)4)34-40-47-38-32-29-26-23-20-17-14-15-18-21-24-27-30-36-45/h42H,7-41H2,1-6H3
InChIKeyFUWJSPAZPDRSSI-UHFFFAOYSA-N
XLogP15.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.19
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane?
The IUPAC name of 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane (CID 126585970) is 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane.
What is the SMILES notation for 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane?
The canonical SMILES for 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane is CCCCCCCCCCCCCCCOCCCC(C)(C)CC(CCOCCCCCCCCCCCCCCCF)C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane?
The InChIKey is FUWJSPAZPDRSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89FO2/c1-7-8-9-10-11-12-13-16-19-22-25-28-31-37-46-39-33-35-44(5,6)41-42(43(2,3)4)34-40-47-38-32-29-26-23-20-17-14-15-18-21-24-27-30-36-45/h42H,7-41H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane?
1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane has a molecular weight of 669.19 g/mol, XLogP of 15.40, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane is sourced from PubChem (CID 126585970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).