3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol

C11H11F13O3 — CID 14716148

IUPAC3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol
SMILESOCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F13O3/c12-6(13,1-2-27-4-5(26)3-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5,25-26H,1-4H2
InChIKeyXYEQEZYFDSQCMY-UHFFFAOYSA-N
MW438.18 g/mol
LogP3.49
Rot. Bonds10

About 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol

3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol (PubChem CID 14716148) has the molecular formula C11H11F13O3 and a molecular weight of 438.18 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol
PubChem CID14716148
Molecular FormulaC11H11F13O3
Molecular Weight438.18 g/mol
Exact Mass438.05
IUPAC Name3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol
SMILESOCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F13O3/c12-6(13,1-2-27-4-5(26)3-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5,25-26H,1-4H2
InChIKeyXYEQEZYFDSQCMY-UHFFFAOYSA-N
XLogP3.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.18
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol (CID 14716148) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol is OCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol?
The InChIKey is XYEQEZYFDSQCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F13O3/c12-6(13,1-2-27-4-5(26)3-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5,25-26H,1-4H2.
What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol?
3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol has a molecular weight of 438.18 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)propane-1,2-diol is sourced from PubChem (CID 14716148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).