3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol

C9H11F9O3 — CID 23026186

IUPAC3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol
SMILESOCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9O3/c10-6(11,1-2-21-4-5(20)3-19)7(12,13)8(14,15)9(16,17)18/h5,19-20H,1-4H2
InChIKeyUUPQLJUUKYLIEW-UHFFFAOYSA-N
MW338.17 g/mol
LogP2.21
Rot. Bonds8

About 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol

3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol (PubChem CID 23026186) has the molecular formula C9H11F9O3 and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol
PubChem CID23026186
Molecular FormulaC9H11F9O3
Molecular Weight338.17 g/mol
Exact Mass338.06
IUPAC Name3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol
SMILESOCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9O3/c10-6(11,1-2-21-4-5(20)3-19)7(12,13)8(14,15)9(16,17)18/h5,19-20H,1-4H2
InChIKeyUUPQLJUUKYLIEW-UHFFFAOYSA-N
XLogP2.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.21
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'}

Analyze 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol (CID 23026186) is 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol is OCC(O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol?
The InChIKey is UUPQLJUUKYLIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O3/c10-6(11,1-2-21-4-5(20)3-19)7(12,13)8(14,15)9(16,17)18/h5,19-20H,1-4H2.
What are the key properties of 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol?
3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol has a molecular weight of 338.17 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propane-1,2-diol is sourced from PubChem (CID 23026186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).