16-(10-fluorodecoxy)-16-methylhentriacontane

C42H85FO — CID 139714709

IUPAC16-(10-fluorodecoxy)-16-methylhentriacontane
SMILESCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCC)OCCCCCCCCCCF
InChIInChI=1S/C42H85FO/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-42(3,44-41-37-33-29-25-24-28-32-36-40-43)39-35-31-27-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3
InChIKeyXOSJXEJBLMUISS-UHFFFAOYSA-N
MW625.14 g/mol
LogP15.81
Rot. Bonds39

About 16-(10-fluorodecoxy)-16-methylhentriacontane

16-(10-fluorodecoxy)-16-methylhentriacontane (PubChem CID 139714709) has the molecular formula C42H85FO and a molecular weight of 625.14 g/mol. Its IUPAC name is 16-(10-fluorodecoxy)-16-methylhentriacontane.

Molecular Properties

Compound Name16-(10-fluorodecoxy)-16-methylhentriacontane
PubChem CID139714709
Molecular FormulaC42H85FO
Molecular Weight625.14 g/mol
Exact Mass624.66
IUPAC Name16-(10-fluorodecoxy)-16-methylhentriacontane
SMILESCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCC)OCCCCCCCCCCF
InChIInChI=1S/C42H85FO/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-42(3,44-41-37-33-29-25-24-28-32-36-40-43)39-35-31-27-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3
InChIKeyXOSJXEJBLMUISS-UHFFFAOYSA-N
XLogP15.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.14
LogP ≤ 515.81
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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Related Compounds

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CID 91127088
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CID 139725302
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CID 150430521
3-(1-amino-2-methylnonan-2-yl)oxypropan-1-ol
CID 103377362
2-dodecoxy-2-methyltetradecane
CID 158074564
1-decoxydecane-1,1-diamine
CID 87410137
1-fluorododecane;hexane
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1-fluoroheptatriacontane
CID 54496561
ethane;1-fluoro-15-pentoxypentadecane
CID 145255757
6-(3-fluoropropyl)-6-methyldodecane
CID 137470516
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
CID 141003056
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CID 166005910

Frequently Asked Questions

What is the IUPAC name of 16-(10-fluorodecoxy)-16-methylhentriacontane?
The IUPAC name of 16-(10-fluorodecoxy)-16-methylhentriacontane (CID 139714709) is 16-(10-fluorodecoxy)-16-methylhentriacontane.
What is the SMILES notation for 16-(10-fluorodecoxy)-16-methylhentriacontane?
The canonical SMILES for 16-(10-fluorodecoxy)-16-methylhentriacontane is CCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCC)OCCCCCCCCCCF.
What is the InChIKey of 16-(10-fluorodecoxy)-16-methylhentriacontane?
The InChIKey is XOSJXEJBLMUISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H85FO/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-42(3,44-41-37-33-29-25-24-28-32-36-40-43)39-35-31-27-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3.
What are the key properties of 16-(10-fluorodecoxy)-16-methylhentriacontane?
16-(10-fluorodecoxy)-16-methylhentriacontane has a molecular weight of 625.14 g/mol, XLogP of 15.81, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(10-fluorodecoxy)-16-methylhentriacontane is sourced from PubChem (CID 139714709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).