1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol

C13H19F9O — CID 164684948

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol
SMILESCCCCCCC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F9O/c1-3-4-5-6-7-9(2,23)8-10(14,15)11(16,17)12(18,19)13(20,21)22/h23H,3-8H2,1-2H3
InChIKeyWFYQRTTZXHEARP-UHFFFAOYSA-N
MW362.28 g/mol
LogP5.57
Rot. Bonds9

About 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol

1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol (PubChem CID 164684948) has the molecular formula C13H19F9O and a molecular weight of 362.28 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol
PubChem CID164684948
Molecular FormulaC13H19F9O
Molecular Weight362.28 g/mol
Exact Mass362.13
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol
SMILESCCCCCCC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F9O/c1-3-4-5-6-7-9(2,23)8-10(14,15)11(16,17)12(18,19)13(20,21)22/h23H,3-8H2,1-2H3
InChIKeyWFYQRTTZXHEARP-UHFFFAOYSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.28
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol (CID 164684948) is 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol is CCCCCCC(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol?
The InChIKey is WFYQRTTZXHEARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F9O/c1-3-4-5-6-7-9(2,23)8-10(14,15)11(16,17)12(18,19)13(20,21)22/h23H,3-8H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol?
1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol has a molecular weight of 362.28 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-6-methyldodecan-6-ol is sourced from PubChem (CID 164684948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).