4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol

C7H4F9IO — CID 86631047

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol
SMILESOCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F9IO/c8-4(9,1-3(17)2-18)5(10,11)6(12,13)7(14,15)16/h1,18H,2H2
InChIKeyQLKXQUCWQNPIAE-UHFFFAOYSA-N
MW401.99 g/mol
LogP3.77
Rot. Bonds4

About 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol

4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol (PubChem CID 86631047) has the molecular formula C7H4F9IO and a molecular weight of 401.99 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol
PubChem CID86631047
Molecular FormulaC7H4F9IO
Molecular Weight401.99 g/mol
Exact Mass401.92
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol
SMILESOCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H4F9IO/c8-4(9,1-3(17)2-18)5(10,11)6(12,13)7(14,15)16/h1,18H,2H2
InChIKeyQLKXQUCWQNPIAE-UHFFFAOYSA-N
XLogP3.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.99
LogP ≤ 53.77
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 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol (CID 86631047) is 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol is OCC(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol?
The InChIKey is QLKXQUCWQNPIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F9IO/c8-4(9,1-3(17)2-18)5(10,11)6(12,13)7(14,15)16/h1,18H,2H2.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol?
4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol has a molecular weight of 401.99 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-2-en-1-ol is sourced from PubChem (CID 86631047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).