5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol

C12H10F16O2 — CID 139989478

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol
SMILESOCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H10F16O2/c13-5(14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-1-4(30)3-29/h4-5,29-30H,1-3H2
InChIKeyCTQOGEWISQHXEU-UHFFFAOYSA-N
MW490.18 g/mol
LogP4.83
Rot. Bonds11

About 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol

5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol (PubChem CID 139989478) has the molecular formula C12H10F16O2 and a molecular weight of 490.18 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol
PubChem CID139989478
Molecular FormulaC12H10F16O2
Molecular Weight490.18 g/mol
Exact Mass490.04
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol
SMILESOCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H10F16O2/c13-5(14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-1-4(30)3-29/h4-5,29-30H,1-3H2
InChIKeyCTQOGEWISQHXEU-UHFFFAOYSA-N
XLogP4.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.18
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H,1H,10H,10H-perfluorodecane-1,10-diol
CID 2733404
1H,1H,8H,8H-Perfluorooctane-1,8-diol
CID 3820533
7:2 sFluorotelomer alcohol
CID 13081654
4:4 Fluorotelomer alcohol
CID 2769661
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecane-1,2-diol
CID 2776406
4,4,5,5,6,6,6-Heptafluorohexane-1,2-diol
CID 2782372
1H,1H,2H,3H,3H-Perfluoroheptane-1,2-diol
CID 2782554
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1,2-diol
CID 14914909
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctan-2-ol
CID 11035876
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononane-1,2-diol
CID 550014
3,3,4,4,5,5,6,6-Octafluoro-1,8-octanediol
CID 534000
(S)-1,1,1-Trifluorooctan-2-ol
CID 7000124

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol (CID 139989478) is 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol is OCC(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol?
The InChIKey is CTQOGEWISQHXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F16O2/c13-5(14)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-1-4(30)3-29/h4-5,29-30H,1-3H2.
What are the key properties of 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol?
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol has a molecular weight of 490.18 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol is sourced from PubChem (CID 139989478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).