16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane

C44H89FO — CID 139725281

IUPAC16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane
SMILESCCCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCCCC)COCCCCCCCCCCF
InChIInChI=1S/C44H89FO/c1-4-7-9-11-13-15-17-19-21-23-27-31-35-39-44(6-3,43-46-42-38-34-30-26-25-29-33-37-41-45)40-36-32-28-24-22-20-18-16-14-12-10-8-5-2/h4-43H2,1-3H3
InChIKeyBZJHFEHTUVICTM-UHFFFAOYSA-N
MW653.19 g/mol
LogP16.45
Rot. Bonds41

About 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane

16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane (PubChem CID 139725281) has the molecular formula C44H89FO and a molecular weight of 653.19 g/mol. Its IUPAC name is 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane.

Molecular Properties

Compound Name16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane
PubChem CID139725281
Molecular FormulaC44H89FO
Molecular Weight653.19 g/mol
Exact Mass652.69
IUPAC Name16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane
SMILESCCCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCCCC)COCCCCCCCCCCF
InChIInChI=1S/C44H89FO/c1-4-7-9-11-13-15-17-19-21-23-27-31-35-39-44(6-3,43-46-42-38-34-30-26-25-29-33-37-41-45)40-36-32-28-24-22-20-18-16-14-12-10-8-5-2/h4-43H2,1-3H3
InChIKeyBZJHFEHTUVICTM-UHFFFAOYSA-N
XLogP16.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds41
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.19
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane?
The IUPAC name of 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane (CID 139725281) is 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane.
What is the SMILES notation for 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane?
The canonical SMILES for 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane is CCCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCCCC)COCCCCCCCCCCF.
What is the InChIKey of 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane?
The InChIKey is BZJHFEHTUVICTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89FO/c1-4-7-9-11-13-15-17-19-21-23-27-31-35-39-44(6-3,43-46-42-38-34-30-26-25-29-33-37-41-45)40-36-32-28-24-22-20-18-16-14-12-10-8-5-2/h4-43H2,1-3H3.
What are the key properties of 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane?
16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane has a molecular weight of 653.19 g/mol, XLogP of 16.45, 41 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-ethyl-16-(10-fluorodecoxymethyl)hentriacontane is sourced from PubChem (CID 139725281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).