5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate

C19H13F13IO2- — CID 152723185

IUPAC5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate
SMILESO=C([O-])c1cc(I)ccc1CCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F13IO2/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)8-4-2-1-3-5-10-6-7-11(33)9-12(10)13(34)35/h4,6-9H,1-3,5H2,(H,34,35)/p-1
InChIKeyZWAWMOYOKDYZAD-UHFFFAOYSA-M
MW647.19 g/mol
LogP6.66
Rot. Bonds11

About 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate

5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate (PubChem CID 152723185) has the molecular formula C19H13F13IO2- and a molecular weight of 647.19 g/mol. Its IUPAC name is 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate.

Molecular Properties

Compound Name5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate
PubChem CID152723185
Molecular FormulaC19H13F13IO2-
Molecular Weight647.19 g/mol
Exact Mass646.98
IUPAC Name5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate
SMILESO=C([O-])c1cc(I)ccc1CCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F13IO2/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)8-4-2-1-3-5-10-6-7-11(33)9-12(10)13(34)35/h4,6-9H,1-3,5H2,(H,34,35)/p-1
InChIKeyZWAWMOYOKDYZAD-UHFFFAOYSA-M
XLogP6.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate?
The IUPAC name of 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate (CID 152723185) is 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate.
What is the SMILES notation for 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate?
The canonical SMILES for 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate is O=C([O-])c1cc(I)ccc1CCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate?
The InChIKey is ZWAWMOYOKDYZAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14F13IO2/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)8-4-2-1-3-5-10-6-7-11(33)9-12(10)13(34)35/h4,6-9H,1-3,5H2,(H,34,35)/p-1.
What are the key properties of 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate?
5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate has a molecular weight of 647.19 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododec-5-enyl)benzoate is sourced from PubChem (CID 152723185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).