(2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene

C12H18I2 — CID 88553401

IUPAC(2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene
SMILESCC(=C\CI)/C=C(C)/C=C(\C)CCI
InChIInChI=1S/C12H18I2/c1-10(4-6-13)8-12(3)9-11(2)5-7-14/h4,8-9H,5-7H2,1-3H3/b10-4+,11-9+,12-8+
InChIKeyXSLLIUAYAJHXAK-ULJJCYQOSA-N
MW416.08 g/mol
LogP5.09
Rot. Bonds5

About (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene

(2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene (PubChem CID 88553401) has the molecular formula C12H18I2 and a molecular weight of 416.08 g/mol. Its IUPAC name is (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene.

Molecular Properties

Compound Name(2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene
PubChem CID88553401
Molecular FormulaC12H18I2
Molecular Weight416.08 g/mol
Exact Mass415.95
IUPAC Name(2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene
SMILESCC(=C\CI)/C=C(C)/C=C(\C)CCI
InChIInChI=1S/C12H18I2/c1-10(4-6-13)8-12(3)9-11(2)5-7-14/h4,8-9H,5-7H2,1-3H3/b10-4+,11-9+,12-8+
InChIKeyXSLLIUAYAJHXAK-ULJJCYQOSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.08
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene?
The IUPAC name of (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene (CID 88553401) is (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene.
What is the SMILES notation for (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene?
The canonical SMILES for (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene is CC(=C\CI)/C=C(C)/C=C(\C)CCI.
What is the InChIKey of (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene?
The InChIKey is XSLLIUAYAJHXAK-ULJJCYQOSA-N. The full InChI is InChI=1S/C12H18I2/c1-10(4-6-13)8-12(3)9-11(2)5-7-14/h4,8-9H,5-7H2,1-3H3/b10-4+,11-9+,12-8+.
What are the key properties of (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene?
(2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene has a molecular weight of 416.08 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-1,9-diiodo-3,5,7-trimethylnona-2,4,6-triene is sourced from PubChem (CID 88553401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).