2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)

C12H12F8O6-2 — CID 53400248

IUPAC2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)
SMILESC=CC(=O)[O-].C=CC(=O)[O-].OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChIInChI=1S/C6H6F8O2.2C3H4O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16;2*1-2-3(4)5/h15-16H,1-2H2;2*2H,1H2,(H,4,5)/p-2
InChIKeyFGSMZPBDFSGXTR-UHFFFAOYSA-L
MW404.21 g/mol
LogP-0.64
Rot. Bonds7

About 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)

2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate) (PubChem CID 53400248) has the molecular formula C12H12F8O6-2 and a molecular weight of 404.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate).

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)
PubChem CID53400248
Molecular FormulaC12H12F8O6-2
Molecular Weight404.21 g/mol
Exact Mass404.05
IUPAC Name2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)
SMILESC=CC(=O)[O-].C=CC(=O)[O-].OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChIInChI=1S/C6H6F8O2.2C3H4O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16;2*1-2-3(4)5/h15-16H,1-2H2;2*2H,1H2,(H,4,5)/p-2
InChIKeyFGSMZPBDFSGXTR-UHFFFAOYSA-L
XLogP-0.64
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate) with MolForge

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Related Compounds

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CID 22321076
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CID 130122672
copper;2-azanidylethylazanide;bis(prop-2-enoate)
CID 131844736
CID 18513305
CID 18513305
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotetradec-13-en-1-ol
CID 121403327
lithium;prop-2-enoate;prop-2-enoic acid
CID 90256429

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate) (CID 53400248) is 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate).
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate) is C=CC(=O)[O-].C=CC(=O)[O-].OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)?
The InChIKey is FGSMZPBDFSGXTR-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6F8O2.2C3H4O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16;2*1-2-3(4)5/h15-16H,1-2H2;2*2H,1H2,(H,4,5)/p-2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate)?
2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate) has a molecular weight of 404.21 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluorohexane-1,6-diol;bis(prop-2-enoate) is sourced from PubChem (CID 53400248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).