18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane

C24H45F5O — CID 162423589

IUPAC18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane
SMILESCC(C)(C)CCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C24H45F5O/c1-22(2,3)19-21-30-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(25,26)24(27,28)29/h4-21H2,1-3H3
InChIKeyGGOMDFOCPXSADP-UHFFFAOYSA-N
MW444.61 g/mol
LogP9.49
Rot. Bonds19

About 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane

18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane (PubChem CID 162423589) has the molecular formula C24H45F5O and a molecular weight of 444.61 g/mol. Its IUPAC name is 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane.

Molecular Properties

Compound Name18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane
PubChem CID162423589
Molecular FormulaC24H45F5O
Molecular Weight444.61 g/mol
Exact Mass444.34
IUPAC Name18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane
SMILESCC(C)(C)CCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C24H45F5O/c1-22(2,3)19-21-30-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(25,26)24(27,28)29/h4-21H2,1-3H3
InChIKeyGGOMDFOCPXSADP-UHFFFAOYSA-N
XLogP9.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane
CID 126578389
1,1,1,2,2-pentafluoro-16-propoxyhexadecane
CID 126561771
1-(7,7,8,8,8-pentafluorooctoxy)dodecane
CID 122503667
1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
1-(5,5-dimethylhexoxy)octadecane
CID 172523117
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
6,6-dimethyl-1-[5-[(2-methylpropan-2-yl)oxy]pentoxy]heptane
CID 159349044
1-[2-[3-(2,2-dimethylpropoxy)propoxy]ethoxy]-3,3-dimethylbutane
CID 176614157
1-butoxy-5,5-dimethylhexane
CID 134574772
1-ethoxy-10,10-dimethylundecane
CID 150524219
1-ethoxy-6,6-dimethylheptane
CID 58021102
1,1,1,2,2-pentafluoro-6-[1-(5,5,6,6,6-pentafluorohexoxy)ethoxy]hexane
CID 164552375

Frequently Asked Questions

What is the IUPAC name of 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane?
The IUPAC name of 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane (CID 162423589) is 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane.
What is the SMILES notation for 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane?
The canonical SMILES for 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane is CC(C)(C)CCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane?
The InChIKey is GGOMDFOCPXSADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45F5O/c1-22(2,3)19-21-30-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(25,26)24(27,28)29/h4-21H2,1-3H3.
What are the key properties of 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane?
18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane has a molecular weight of 444.61 g/mol, XLogP of 9.49, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane is sourced from PubChem (CID 162423589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).