1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol

C11H6F18O2 — CID 87436218

IUPAC1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol
SMILESOC(F)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F18O2/c12-3(31)2(30)1-4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h2-3,30-31H,1H2
InChIKeyLSMPBHRYDMANSX-UHFFFAOYSA-N
MW512.13 g/mol
LogP5.03
Rot. Bonds9

About 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol

1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol (PubChem CID 87436218) has the molecular formula C11H6F18O2 and a molecular weight of 512.13 g/mol. Its IUPAC name is 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol.

Molecular Properties

Compound Name1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol
PubChem CID87436218
Molecular FormulaC11H6F18O2
Molecular Weight512.13 g/mol
Exact Mass512.01
IUPAC Name1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol
SMILESOC(F)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F18O2/c12-3(31)2(30)1-4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h2-3,30-31H,1H2
InChIKeyLSMPBHRYDMANSX-UHFFFAOYSA-N
XLogP5.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.13
LogP ≤ 55.03
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

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1-Nonanol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-
CID 9779
2-(Perfluorodecyl)ethanol
CID 70083
1H,1H,10H,10H-perfluorodecane-1,10-diol
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecan-1-ol
CID 67548
1H,1H,8H-Perfluoro-1-octanol
CID 2776291
2-(Perfluorododecyl)ethanol
CID 162368
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononan-1-ol
CID 2776181
1H,1H,8H,8H-Perfluorooctane-1,8-diol
CID 3820533
7:2 sFluorotelomer alcohol
CID 13081654
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecane-1,2-diol
CID 2776406

Frequently Asked Questions

What is the IUPAC name of 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol?
The IUPAC name of 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol (CID 87436218) is 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol.
What is the SMILES notation for 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol?
The canonical SMILES for 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol is OC(F)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol?
The InChIKey is LSMPBHRYDMANSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F18O2/c12-3(31)2(30)1-4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h2-3,30-31H,1H2.
What are the key properties of 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol?
1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol has a molecular weight of 512.13 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoroundecane-1,2-diol is sourced from PubChem (CID 87436218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).