(2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene

C11H16BrCl3 — CID 88778829

IUPAC(2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene
SMILESC/C(=C\CBr)CC/C=C(\C)CC(Cl)(Cl)Cl
InChIInChI=1S/C11H16BrCl3/c1-9(6-7-12)4-3-5-10(2)8-11(13,14)15/h5-6H,3-4,7-8H2,1-2H3/b9-6+,10-5+
InChIKeyDXUFVIFGGUTFRB-TXFIJWAUSA-N
MW334.51 g/mol
LogP5.81
Rot. Bonds5

About (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene

(2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene (PubChem CID 88778829) has the molecular formula C11H16BrCl3 and a molecular weight of 334.51 g/mol. Its IUPAC name is (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene.

Molecular Properties

Compound Name(2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene
PubChem CID88778829
Molecular FormulaC11H16BrCl3
Molecular Weight334.51 g/mol
Exact Mass331.95
IUPAC Name(2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene
SMILESC/C(=C\CBr)CC/C=C(\C)CC(Cl)(Cl)Cl
InChIInChI=1S/C11H16BrCl3/c1-9(6-7-12)4-3-5-10(2)8-11(13,14)15/h5-6H,3-4,7-8H2,1-2H3/b9-6+,10-5+
InChIKeyDXUFVIFGGUTFRB-TXFIJWAUSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene?
The IUPAC name of (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene (CID 88778829) is (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene.
What is the SMILES notation for (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene?
The canonical SMILES for (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene is C/C(=C\CBr)CC/C=C(\C)CC(Cl)(Cl)Cl.
What is the InChIKey of (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene?
The InChIKey is DXUFVIFGGUTFRB-TXFIJWAUSA-N. The full InChI is InChI=1S/C11H16BrCl3/c1-9(6-7-12)4-3-5-10(2)8-11(13,14)15/h5-6H,3-4,7-8H2,1-2H3/b9-6+,10-5+.
What are the key properties of (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene?
(2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene has a molecular weight of 334.51 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-1-bromo-9,9,9-trichloro-3,7-dimethylnona-2,6-diene is sourced from PubChem (CID 88778829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).