3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol

C12H24F2O7 — CID 91086545

IUPAC3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol
SMILESOCC(O)COCCCCOC(F)(F)COCC(O)CO
InChIInChI=1S/C12H24F2O7/c13-12(14,9-20-8-11(18)6-16)21-4-2-1-3-19-7-10(17)5-15/h10-11,15-18H,1-9H2
InChIKeyDREKQXAXSGNYQM-UHFFFAOYSA-N
MW318.31 g/mol
LogP-0.88
Rot. Bonds14

About 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol

3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol (PubChem CID 91086545) has the molecular formula C12H24F2O7 and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol
PubChem CID91086545
Molecular FormulaC12H24F2O7
Molecular Weight318.31 g/mol
Exact Mass318.15
IUPAC Name3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol
SMILESOCC(O)COCCCCOC(F)(F)COCC(O)CO
InChIInChI=1S/C12H24F2O7/c13-12(14,9-20-8-11(18)6-16)21-4-2-1-3-19-7-10(17)5-15/h10-11,15-18H,1-9H2
InChIKeyDREKQXAXSGNYQM-UHFFFAOYSA-N
XLogP-0.88
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol (CID 91086545) is 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol is OCC(O)COCCCCOC(F)(F)COCC(O)CO.
What is the InChIKey of 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol?
The InChIKey is DREKQXAXSGNYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2O7/c13-12(14,9-20-8-11(18)6-16)21-4-2-1-3-19-7-10(17)5-15/h10-11,15-18H,1-9H2.
What are the key properties of 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol?
3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol has a molecular weight of 318.31 g/mol, XLogP of -0.88, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]butoxy]propane-1,2-diol is sourced from PubChem (CID 91086545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).