16-ethyl-16-(10-fluorodecoxy)hentriacontane

C43H87FO — CID 139725302

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

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

16-ethyl-16-(10-fluorodecoxy)hentriacontane (PubChem CID 139725302) has the molecular formula C43H87FO and a molecular weight of 639.17 g/mol. Its IUPAC name is 16-ethyl-16-(10-fluorodecoxy)hentriacontane.

Molecular Properties

Compound Name16-ethyl-16-(10-fluorodecoxy)hentriacontane
PubChem CID139725302
Molecular FormulaC43H87FO
Molecular Weight639.17 g/mol
Exact Mass638.67
IUPAC Name16-ethyl-16-(10-fluorodecoxy)hentriacontane
SMILESCCCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCCCC)OCCCCCCCCCCF
InChIInChI=1S/C43H87FO/c1-4-7-9-11-13-15-17-19-21-23-27-31-35-39-43(6-3,45-42-38-34-30-26-25-29-33-37-41-44)40-36-32-28-24-22-20-18-16-14-12-10-8-5-2/h4-42H2,1-3H3
InChIKeyRLZWFGMYBBITLL-UHFFFAOYSA-N
XLogP16.20
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 ≤ 516.20
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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3-butoxy-3-ethyloctane
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16-(10-fluorodecoxy)-16-methylhentriacontane
CID 139714709
3-(8-fluorooctoxymethyl)-3-methoxyhexadecane
CID 139725365
1-fluorododecane;hexane
CID 174651345
1-fluoroheptatriacontane
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1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane
CID 90705435
ethane;1-fluoro-15-pentoxypentadecane
CID 145255757
3-ethyl-3-methoxydecane
CID 89190150
3-ethyl-3-hydroperoxytridecane
CID 140733477
2-dodecoxy-2-methyltetradecane
CID 158074564
9-heptoxy-9-methylhenicosane
CID 91127088

Frequently Asked Questions

What is the IUPAC name of 16-ethyl-16-(10-fluorodecoxy)hentriacontane?
The IUPAC name of 16-ethyl-16-(10-fluorodecoxy)hentriacontane (CID 139725302) is 16-ethyl-16-(10-fluorodecoxy)hentriacontane.
What is the SMILES notation for 16-ethyl-16-(10-fluorodecoxy)hentriacontane?
The canonical SMILES for 16-ethyl-16-(10-fluorodecoxy)hentriacontane is CCCCCCCCCCCCCCCC(CC)(CCCCCCCCCCCCCCC)OCCCCCCCCCCF.
What is the InChIKey of 16-ethyl-16-(10-fluorodecoxy)hentriacontane?
The InChIKey is RLZWFGMYBBITLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87FO/c1-4-7-9-11-13-15-17-19-21-23-27-31-35-39-43(6-3,45-42-38-34-30-26-25-29-33-37-41-44)40-36-32-28-24-22-20-18-16-14-12-10-8-5-2/h4-42H2,1-3H3.
What are the key properties of 16-ethyl-16-(10-fluorodecoxy)hentriacontane?
16-ethyl-16-(10-fluorodecoxy)hentriacontane has a molecular weight of 639.17 g/mol, XLogP of 16.20, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-ethyl-16-(10-fluorodecoxy)hentriacontane is sourced from PubChem (CID 139725302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).