1-(4,4-dimethylhexoxy)-17-fluoroheptadecane

C25H51FO — CID 155014897

IUPAC1-(4,4-dimethylhexoxy)-17-fluoroheptadecane
SMILESCCC(C)(C)CCCOCCCCCCCCCCCCCCCCCF
InChIInChI=1S/C25H51FO/c1-4-25(2,3)21-20-24-27-23-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-26/h4-24H2,1-3H3
InChIKeyMUNYMASJKILTIL-UHFFFAOYSA-N
MW386.68 g/mol
LogP9.04
Rot. Bonds22

About 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane

1-(4,4-dimethylhexoxy)-17-fluoroheptadecane (PubChem CID 155014897) has the molecular formula C25H51FO and a molecular weight of 386.68 g/mol. Its IUPAC name is 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane.

Molecular Properties

Compound Name1-(4,4-dimethylhexoxy)-17-fluoroheptadecane
PubChem CID155014897
Molecular FormulaC25H51FO
Molecular Weight386.68 g/mol
Exact Mass386.39
IUPAC Name1-(4,4-dimethylhexoxy)-17-fluoroheptadecane
SMILESCCC(C)(C)CCCOCCCCCCCCCCCCCCCCCF
InChIInChI=1S/C25H51FO/c1-4-25(2,3)21-20-24-27-23-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-26/h4-24H2,1-3H3
InChIKeyMUNYMASJKILTIL-UHFFFAOYSA-N
XLogP9.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.68
LogP ≤ 59.04
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 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane?
The IUPAC name of 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane (CID 155014897) is 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane.
What is the SMILES notation for 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane?
The canonical SMILES for 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane is CCC(C)(C)CCCOCCCCCCCCCCCCCCCCCF.
What is the InChIKey of 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane?
The InChIKey is MUNYMASJKILTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51FO/c1-4-25(2,3)21-20-24-27-23-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-26/h4-24H2,1-3H3.
What are the key properties of 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane?
1-(4,4-dimethylhexoxy)-17-fluoroheptadecane has a molecular weight of 386.68 g/mol, XLogP of 9.04, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylhexoxy)-17-fluoroheptadecane is sourced from PubChem (CID 155014897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).