(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol

C9H4F13IO — CID 5366122

IUPAC(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol
SMILESOC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F13IO/c10-4(11,1-3(23)2-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1,24H,2H2/b3-1+
InChIKeyHUIAECWNXSPFSH-HNQUOIGGSA-N
MW502.01 g/mol
LogP5.04
Rot. Bonds6

About (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol

(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol (PubChem CID 5366122) has the molecular formula C9H4F13IO and a molecular weight of 502.01 g/mol. Its IUPAC name is (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol.

Molecular Properties

Compound Name(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol
PubChem CID5366122
Molecular FormulaC9H4F13IO
Molecular Weight502.01 g/mol
Exact Mass501.91
IUPAC Name(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol
SMILESOC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4F13IO/c10-4(11,1-3(23)2-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1,24H,2H2/b3-1+
InChIKeyHUIAECWNXSPFSH-HNQUOIGGSA-N
XLogP5.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol?
The IUPAC name of (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol (CID 5366122) is (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol.
What is the SMILES notation for (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol?
The canonical SMILES for (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol is OC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol?
The InChIKey is HUIAECWNXSPFSH-HNQUOIGGSA-N. The full InChI is InChI=1S/C9H4F13IO/c10-4(11,1-3(23)2-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1,24H,2H2/b3-1+.
What are the key properties of (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol?
(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol has a molecular weight of 502.01 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodonon-2-en-1-ol is sourced from PubChem (CID 5366122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).