7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol

C12H13F13O2 — CID 10365716

IUPAC7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol
SMILESOCC(O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F13O2/c13-7(14,4-2-1-3-6(27)5-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6,26-27H,1-5H2
InChIKeySHHUTWVYJOLMOK-UHFFFAOYSA-N
MW436.21 g/mol
LogP4.64
Rot. Bonds10

About 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol

7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol (PubChem CID 10365716) has the molecular formula C12H13F13O2 and a molecular weight of 436.21 g/mol. Its IUPAC name is 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol.

Molecular Properties

Compound Name7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol
PubChem CID10365716
Molecular FormulaC12H13F13O2
Molecular Weight436.21 g/mol
Exact Mass436.07
IUPAC Name7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol
SMILESOCC(O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F13O2/c13-7(14,4-2-1-3-6(27)5-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6,26-27H,1-5H2
InChIKeySHHUTWVYJOLMOK-UHFFFAOYSA-N
XLogP4.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol?
The IUPAC name of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol (CID 10365716) is 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol.
What is the SMILES notation for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol?
The canonical SMILES for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol is OCC(O)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol?
The InChIKey is SHHUTWVYJOLMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F13O2/c13-7(14,4-2-1-3-6(27)5-26)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h6,26-27H,1-5H2.
What are the key properties of 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol?
7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol has a molecular weight of 436.21 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecane-1,2-diol is sourced from PubChem (CID 10365716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).