14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane

C26H47FO2 — CID 70426450

IUPAC14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane
SMILESCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCC)CC1)C2F
InChIInChI=1S/C26H47FO2/c1-3-5-7-9-19-28-22-11-15-25(16-12-22)21-26(24(25)27)17-13-23(14-18-26)29-20-10-8-6-4-2/h22-24H,3-21H2,1-2H3
InChIKeyTWTUBPYZQNKKJK-UHFFFAOYSA-N
MW410.66 g/mol
LogP7.78
Rot. Bonds12

About 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane

14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane (PubChem CID 70426450) has the molecular formula C26H47FO2 and a molecular weight of 410.66 g/mol. Its IUPAC name is 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane
PubChem CID70426450
Molecular FormulaC26H47FO2
Molecular Weight410.66 g/mol
Exact Mass410.36
IUPAC Name14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane
SMILESCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCC)CC1)C2F
InChIInChI=1S/C26H47FO2/c1-3-5-7-9-19-28-22-11-15-25(16-12-22)21-26(24(25)27)17-13-23(14-18-26)29-20-10-8-6-4-2/h22-24H,3-21H2,1-2H3
InChIKeyTWTUBPYZQNKKJK-UHFFFAOYSA-N
XLogP7.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane?
The IUPAC name of 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane (CID 70426450) is 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane is CCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCC)CC1)C2F.
What is the InChIKey of 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane?
The InChIKey is TWTUBPYZQNKKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47FO2/c1-3-5-7-9-19-28-22-11-15-25(16-12-22)21-26(24(25)27)17-13-23(14-18-26)29-20-10-8-6-4-2/h22-24H,3-21H2,1-2H3.
What are the key properties of 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane?
14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane has a molecular weight of 410.66 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 70426450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).