1,1,1,2,2-pentafluoro-18-propoxyoctadecane

C21H39F5O — CID 126561713

IUPAC1,1,1,2,2-pentafluoro-18-propoxyoctadecane
SMILESCCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C21H39F5O/c1-2-18-27-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(22,23)21(24,25)26/h2-19H2,1H3
InChIKeyZHLKYSZROZGUTR-UHFFFAOYSA-N
MW402.53 g/mol
LogP8.46
Rot. Bonds19

About 1,1,1,2,2-pentafluoro-18-propoxyoctadecane

1,1,1,2,2-pentafluoro-18-propoxyoctadecane (PubChem CID 126561713) has the molecular formula C21H39F5O and a molecular weight of 402.53 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-18-propoxyoctadecane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-18-propoxyoctadecane
PubChem CID126561713
Molecular FormulaC21H39F5O
Molecular Weight402.53 g/mol
Exact Mass402.29
IUPAC Name1,1,1,2,2-pentafluoro-18-propoxyoctadecane
SMILESCCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C21H39F5O/c1-2-18-27-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(22,23)21(24,25)26/h2-19H2,1H3
InChIKeyZHLKYSZROZGUTR-UHFFFAOYSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 58.46
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

CID 87277037
CID 87277037
CID 11828643
CID 11828643
CID 44480567
CID 44480567
CID 44480568
CID 44480568
CID 35451
CID 35451
CID 11031559
CID 11031559
CID 14400535
CID 14400535
CID 15006624
CID 15006624
CID 19598606
CID 19598606
CID 86009221
CID 86009221
CID 101034469
CID 101034469
CID 129776416
CID 129776416

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-18-propoxyoctadecane?
The IUPAC name of 1,1,1,2,2-pentafluoro-18-propoxyoctadecane (CID 126561713) is 1,1,1,2,2-pentafluoro-18-propoxyoctadecane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-18-propoxyoctadecane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-18-propoxyoctadecane is CCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-18-propoxyoctadecane?
The InChIKey is ZHLKYSZROZGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F5O/c1-2-18-27-19-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(22,23)21(24,25)26/h2-19H2,1H3.
What are the key properties of 1,1,1,2,2-pentafluoro-18-propoxyoctadecane?
1,1,1,2,2-pentafluoro-18-propoxyoctadecane has a molecular weight of 402.53 g/mol, XLogP of 8.46, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-18-propoxyoctadecane is sourced from PubChem (CID 126561713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).