2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol

C26H47F7O5 — CID 14877815

IUPAC2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol
SMILESCOC(COCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F)COCCOCCO
InChIInChI=1S/C26H47F7O5/c1-35-23(22-38-20-19-36-18-16-34)21-37-17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24(27,28)25(29,30)26(31,32)33/h23,34H,2-22H2,1H3
InChIKeyRFOGBNMNRPNIBH-UHFFFAOYSA-N
MW572.64 g/mol
LogP7.34
Rot. Bonds27

About 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol

2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol (PubChem CID 14877815) has the molecular formula C26H47F7O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol
PubChem CID14877815
Molecular FormulaC26H47F7O5
Molecular Weight572.64 g/mol
Exact Mass572.33
IUPAC Name2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol
SMILESCOC(COCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F)COCCOCCO
InChIInChI=1S/C26H47F7O5/c1-35-23(22-38-20-19-36-18-16-34)21-37-17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24(27,28)25(29,30)26(31,32)33/h23,34H,2-22H2,1H3
InChIKeyRFOGBNMNRPNIBH-UHFFFAOYSA-N
XLogP7.34
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol (CID 14877815) is 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol is COC(COCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)F)COCCOCCO.
What is the InChIKey of 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol?
The InChIKey is RFOGBNMNRPNIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47F7O5/c1-35-23(22-38-20-19-36-18-16-34)21-37-17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24(27,28)25(29,30)26(31,32)33/h23,34H,2-22H2,1H3.
What are the key properties of 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol?
2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol has a molecular weight of 572.64 g/mol, XLogP of 7.34, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(16,16,17,17,18,18,18-heptafluorooctadecoxy)-2-methoxypropoxy]ethoxy]ethanol is sourced from PubChem (CID 14877815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).