4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene

C10H13Br2Cl3 — CID 72966989

IUPAC4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene
SMILESCC(=CC(Cl)Cl)C(Br)C=CC(C)(Cl)CBr
InChIInChI=1S/C10H13Br2Cl3/c1-7(5-9(13)14)8(12)3-4-10(2,15)6-11/h3-5,8-9H,6H2,1-2H3
InChIKeyXYWJXYNATGBZQB-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.45
Rot. Bonds5

About 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene

4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene (PubChem CID 72966989) has the molecular formula C10H13Br2Cl3 and a molecular weight of 399.38 g/mol. Its IUPAC name is 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene.

Molecular Properties

Compound Name4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene
PubChem CID72966989
Molecular FormulaC10H13Br2Cl3
Molecular Weight399.38 g/mol
Exact Mass395.84
IUPAC Name4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene
SMILESCC(=CC(Cl)Cl)C(Br)C=CC(C)(Cl)CBr
InChIInChI=1S/C10H13Br2Cl3/c1-7(5-9(13)14)8(12)3-4-10(2,15)6-11/h3-5,8-9H,6H2,1-2H3
InChIKeyXYWJXYNATGBZQB-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.45
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 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene?
The IUPAC name of 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene (CID 72966989) is 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene.
What is the SMILES notation for 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene?
The canonical SMILES for 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene is CC(=CC(Cl)Cl)C(Br)C=CC(C)(Cl)CBr.
What is the InChIKey of 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene?
The InChIKey is XYWJXYNATGBZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2Cl3/c1-7(5-9(13)14)8(12)3-4-10(2,15)6-11/h3-5,8-9H,6H2,1-2H3.
What are the key properties of 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene?
4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene has a molecular weight of 399.38 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dibromo-1,1,7-trichloro-3,7-dimethylocta-2,5-diene is sourced from PubChem (CID 72966989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).