7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane

C22H45FO — CID 134514853

IUPAC7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane
SMILESCCCCCCC(CCCCCC)C(C)OC(C)CC(C)(C)CF
InChIInChI=1S/C22H45FO/c1-7-9-11-13-15-21(16-14-12-10-8-2)20(4)24-19(3)17-22(5,6)18-23/h19-21H,7-18H2,1-6H3
InChIKeyVYNZPOGSMNGZAX-UHFFFAOYSA-N
MW344.60 g/mol
LogP7.72
Rot. Bonds16

About 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane

7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane (PubChem CID 134514853) has the molecular formula C22H45FO and a molecular weight of 344.60 g/mol. Its IUPAC name is 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane.

Molecular Properties

Compound Name7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane
PubChem CID134514853
Molecular FormulaC22H45FO
Molecular Weight344.60 g/mol
Exact Mass344.35
IUPAC Name7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane
SMILESCCCCCCC(CCCCCC)C(C)OC(C)CC(C)(C)CF
InChIInChI=1S/C22H45FO/c1-7-9-11-13-15-21(16-14-12-10-8-2)20(4)24-19(3)17-22(5,6)18-23/h19-21H,7-18H2,1-6H3
InChIKeyVYNZPOGSMNGZAX-UHFFFAOYSA-N
XLogP7.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.60
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane?
The IUPAC name of 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane (CID 134514853) is 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane.
What is the SMILES notation for 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane?
The canonical SMILES for 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane is CCCCCCC(CCCCCC)C(C)OC(C)CC(C)(C)CF.
What is the InChIKey of 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane?
The InChIKey is VYNZPOGSMNGZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45FO/c1-7-9-11-13-15-21(16-14-12-10-8-2)20(4)24-19(3)17-22(5,6)18-23/h19-21H,7-18H2,1-6H3.
What are the key properties of 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane?
7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane has a molecular weight of 344.60 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(5-fluoro-4,4-dimethylpentan-2-yl)oxyethyl]tridecane is sourced from PubChem (CID 134514853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).