9-fluoro-1-(9-fluoropentacosoxy)pentacosane

C50H100F2O — CID 175553006

IUPAC9-fluoro-1-(9-fluoropentacosoxy)pentacosane
SMILESCCCCCCCCCCCCCCCCC(F)CCCCCCCCOCCCCCCCCC(F)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H100F2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-37-43-49(51)45-39-33-27-29-35-41-47-53-48-42-36-30-28-34-40-46-50(52)44-38-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-50H,3-48H2,1-2H3
InChIKeyUSNGWTLKCCSMAR-UHFFFAOYSA-N
MW755.34 g/mol
LogP18.88
Rot. Bonds48

About 9-fluoro-1-(9-fluoropentacosoxy)pentacosane

9-fluoro-1-(9-fluoropentacosoxy)pentacosane (PubChem CID 175553006) has the molecular formula C50H100F2O and a molecular weight of 755.34 g/mol. Its IUPAC name is 9-fluoro-1-(9-fluoropentacosoxy)pentacosane.

Molecular Properties

Compound Name9-fluoro-1-(9-fluoropentacosoxy)pentacosane
PubChem CID175553006
Molecular FormulaC50H100F2O
Molecular Weight755.34 g/mol
Exact Mass754.77
IUPAC Name9-fluoro-1-(9-fluoropentacosoxy)pentacosane
SMILESCCCCCCCCCCCCCCCCC(F)CCCCCCCCOCCCCCCCCC(F)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H100F2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-37-43-49(51)45-39-33-27-29-35-41-47-53-48-42-36-30-28-34-40-46-50(52)44-38-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-50H,3-48H2,1-2H3
InChIKeyUSNGWTLKCCSMAR-UHFFFAOYSA-N
XLogP18.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds48
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.34
LogP ≤ 518.88
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 88903478
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CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
2-fluoro-1-(2-fluorooctoxy)octane
CID 56992281
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CID 144858393
4-fluorononane
CID 15062450

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1-(9-fluoropentacosoxy)pentacosane?
The IUPAC name of 9-fluoro-1-(9-fluoropentacosoxy)pentacosane (CID 175553006) is 9-fluoro-1-(9-fluoropentacosoxy)pentacosane.
What is the SMILES notation for 9-fluoro-1-(9-fluoropentacosoxy)pentacosane?
The canonical SMILES for 9-fluoro-1-(9-fluoropentacosoxy)pentacosane is CCCCCCCCCCCCCCCCC(F)CCCCCCCCOCCCCCCCCC(F)CCCCCCCCCCCCCCCC.
What is the InChIKey of 9-fluoro-1-(9-fluoropentacosoxy)pentacosane?
The InChIKey is USNGWTLKCCSMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100F2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-37-43-49(51)45-39-33-27-29-35-41-47-53-48-42-36-30-28-34-40-46-50(52)44-38-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-50H,3-48H2,1-2H3.
What are the key properties of 9-fluoro-1-(9-fluoropentacosoxy)pentacosane?
9-fluoro-1-(9-fluoropentacosoxy)pentacosane has a molecular weight of 755.34 g/mol, XLogP of 18.88, 48 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-1-(9-fluoropentacosoxy)pentacosane is sourced from PubChem (CID 175553006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).