16-(10-fluorodecoxymethyl)-16-methylhentriacontane

C43H87FO — CID 139725368

IUPAC16-(10-fluorodecoxymethyl)-16-methylhentriacontane
SMILESCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCC)COCCCCCCCCCCF
InChIInChI=1S/C43H87FO/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-43(3,42-45-41-37-33-29-25-24-28-32-36-40-44)39-35-31-27-23-21-19-17-15-13-11-9-7-5-2/h4-42H2,1-3H3
InChIKeyYKVLLVNYQSJGCQ-UHFFFAOYSA-N
MW639.17 g/mol
LogP16.06
Rot. Bonds40

About 16-(10-fluorodecoxymethyl)-16-methylhentriacontane

16-(10-fluorodecoxymethyl)-16-methylhentriacontane (PubChem CID 139725368) has the molecular formula C43H87FO and a molecular weight of 639.17 g/mol. Its IUPAC name is 16-(10-fluorodecoxymethyl)-16-methylhentriacontane.

Molecular Properties

Compound Name16-(10-fluorodecoxymethyl)-16-methylhentriacontane
PubChem CID139725368
Molecular FormulaC43H87FO
Molecular Weight639.17 g/mol
Exact Mass638.67
IUPAC Name16-(10-fluorodecoxymethyl)-16-methylhentriacontane
SMILESCCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCC)COCCCCCCCCCCF
InChIInChI=1S/C43H87FO/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-43(3,42-45-41-37-33-29-25-24-28-32-36-40-44)39-35-31-27-23-21-19-17-15-13-11-9-7-5-2/h4-42H2,1-3H3
InChIKeyYKVLLVNYQSJGCQ-UHFFFAOYSA-N
XLogP16.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.17
LogP ≤ 516.06
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-(10-fluorodecoxymethyl)-16-methylhentriacontane?
The IUPAC name of 16-(10-fluorodecoxymethyl)-16-methylhentriacontane (CID 139725368) is 16-(10-fluorodecoxymethyl)-16-methylhentriacontane.
What is the SMILES notation for 16-(10-fluorodecoxymethyl)-16-methylhentriacontane?
The canonical SMILES for 16-(10-fluorodecoxymethyl)-16-methylhentriacontane is CCCCCCCCCCCCCCCC(C)(CCCCCCCCCCCCCCC)COCCCCCCCCCCF.
What is the InChIKey of 16-(10-fluorodecoxymethyl)-16-methylhentriacontane?
The InChIKey is YKVLLVNYQSJGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87FO/c1-4-6-8-10-12-14-16-18-20-22-26-30-34-38-43(3,42-45-41-37-33-29-25-24-28-32-36-40-44)39-35-31-27-23-21-19-17-15-13-11-9-7-5-2/h4-42H2,1-3H3.
What are the key properties of 16-(10-fluorodecoxymethyl)-16-methylhentriacontane?
16-(10-fluorodecoxymethyl)-16-methylhentriacontane has a molecular weight of 639.17 g/mol, XLogP of 16.06, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(10-fluorodecoxymethyl)-16-methylhentriacontane is sourced from PubChem (CID 139725368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).