1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane

C24H48F2O — CID 126578389

IUPAC1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane
SMILESCC(C)(C)CCOCCCCCCCCCCCCCCCCC(C)(F)F
InChIInChI=1S/C24H48F2O/c1-23(2,3)20-22-27-21-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24(4,25)26/h5-22H2,1-4H3
InChIKeyZEIRQBXFAQBFLO-UHFFFAOYSA-N
MW390.64 g/mol
LogP8.95
Rot. Bonds19

About 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane

1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane (PubChem CID 126578389) has the molecular formula C24H48F2O and a molecular weight of 390.64 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane
PubChem CID126578389
Molecular FormulaC24H48F2O
Molecular Weight390.64 g/mol
Exact Mass390.37
IUPAC Name1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane
SMILESCC(C)(C)CCOCCCCCCCCCCCCCCCCC(C)(F)F
InChIInChI=1S/C24H48F2O/c1-23(2,3)20-22-27-21-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24(4,25)26/h5-22H2,1-4H3
InChIKeyZEIRQBXFAQBFLO-UHFFFAOYSA-N
XLogP8.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 58.95
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

18-(3,3-dimethylbutoxy)-1,1,1,2,2-pentafluorooctadecane
CID 162423589
1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
1-(5,5-dimethylhexoxy)octadecane
CID 172523117
1-butoxy-3,3-difluorobutane
CID 175614029
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
5-(3,3-dimethylbutoxy)-N-ethylpentan-1-amine
CID 66227733
1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane
CID 161487633

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane?
The IUPAC name of 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane (CID 126578389) is 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane is CC(C)(C)CCOCCCCCCCCCCCCCCCCC(C)(F)F.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane?
The InChIKey is ZEIRQBXFAQBFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48F2O/c1-23(2,3)20-22-27-21-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24(4,25)26/h5-22H2,1-4H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane?
1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane has a molecular weight of 390.64 g/mol, XLogP of 8.95, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-17,17-difluorooctadecane is sourced from PubChem (CID 126578389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).