6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol

C13H11F17O2 — CID 90696094

IUPAC6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol
SMILESOCCC(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)F
InChIInChI=1S/C13H11F17O2/c14-6(15,3-1-5(32)2-4-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,31-32H,1-4H2
InChIKeyQXMHPJMQYPVXCL-UHFFFAOYSA-N
MW522.20 g/mol
LogP5.52
Rot. Bonds11

About 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol

6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol (PubChem CID 90696094) has the molecular formula C13H11F17O2 and a molecular weight of 522.20 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol
PubChem CID90696094
Molecular FormulaC13H11F17O2
Molecular Weight522.20 g/mol
Exact Mass522.05
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol
SMILESOCCC(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)F
InChIInChI=1S/C13H11F17O2/c14-6(15,3-1-5(32)2-4-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,31-32H,1-4H2
InChIKeyQXMHPJMQYPVXCL-UHFFFAOYSA-N
XLogP5.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.20
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol (CID 90696094) is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol is OCCC(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)F.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol?
The InChIKey is QXMHPJMQYPVXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F17O2/c14-6(15,3-1-5(32)2-4-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h5,31-32H,1-4H2.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol?
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol has a molecular weight of 522.20 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecane-1,3-diol is sourced from PubChem (CID 90696094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).