(2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol

C13H17F11O — CID 154715377

IUPAC(2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol
SMILESCCCCCC[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F11O/c1-2-3-4-5-6-8(7-25)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h8,25H,2-7H2,1H3/t8-/m0/s1
InChIKeyJBWCMAKYQHESTE-QMMMGPOBSA-N
MW398.26 g/mol
LogP5.67
Rot. Bonds10

About (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol

(2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol (PubChem CID 154715377) has the molecular formula C13H17F11O and a molecular weight of 398.26 g/mol. Its IUPAC name is (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol
PubChem CID154715377
Molecular FormulaC13H17F11O
Molecular Weight398.26 g/mol
Exact Mass398.11
IUPAC Name(2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol
SMILESCCCCCC[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F11O/c1-2-3-4-5-6-8(7-25)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h8,25H,2-7H2,1H3/t8-/m0/s1
InChIKeyJBWCMAKYQHESTE-QMMMGPOBSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-1-octanol
CID 7792
2-Butyl-1-octanol
CID 19800
2-Propyl-1-heptanol
CID 24847
2-Cyclododecylpropan-1-ol
CID 9815980
2-Hexyl-1-octanol
CID 545551
1-Decanol, 2-ethyl-
CID 545566
1-Octanol, 2,2,3,4,4,5,5,6,6,7,8,8,8-tridecafluoro-3,7-bis(trifluoromethyl)-
CID 2776097
3,3,4,4,5,5,6,6,7,8,8,8-Dodecafluoro-7-(trifluoromethyl)octan-1-ol
CID 2776232
3,7,11-Trimethyl-1-dodecanol
CID 138824
6-Methyloctan-1-ol
CID 520908
4,8-Dimethylnonan-1-ol
CID 549996
(S)-3,7-Dimethyloctan-1-ol
CID 6992239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol?
The IUPAC name of (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol (CID 154715377) is (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol.
What is the SMILES notation for (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol?
The canonical SMILES for (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol is CCCCCC[C@@H](CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol?
The InChIKey is JBWCMAKYQHESTE-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F11O/c1-2-3-4-5-6-8(7-25)9(14,15)10(16,17)11(18,19)12(20,21)13(22,23)24/h8,25H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol?
(2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol has a molecular weight of 398.26 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)octan-1-ol is sourced from PubChem (CID 154715377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).