3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene

C10H14BrCl3 — CID 4554

IUPAC3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
SMILESC=C(Cl)C(Cl)(CBr)CCC(Cl)=C(C)C
InChIInChI=1S/C10H14BrCl3/c1-7(2)9(13)4-5-10(14,6-11)8(3)12/h3-6H2,1-2H3
InChIKeyIVWLPIDLFZKNHM-UHFFFAOYSA-N
MW320.49 g/mol
LogP5.42
Rot. Bonds5

About 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene

3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene (PubChem CID 4554) has the molecular formula C10H14BrCl3 and a molecular weight of 320.49 g/mol. Its IUPAC name is 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene.

Molecular Properties

Compound Name3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
PubChem CID4554
Molecular FormulaC10H14BrCl3
Molecular Weight320.49 g/mol
Exact Mass317.93
IUPAC Name3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
SMILESC=C(Cl)C(Cl)(CBr)CCC(Cl)=C(C)C
InChIInChI=1S/C10H14BrCl3/c1-7(2)9(13)4-5-10(14,6-11)8(3)12/h3-6H2,1-2H3
InChIKeyIVWLPIDLFZKNHM-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene?
The IUPAC name of 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene (CID 4554) is 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene.
What is the SMILES notation for 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene?
The canonical SMILES for 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene is C=C(Cl)C(Cl)(CBr)CCC(Cl)=C(C)C.
What is the InChIKey of 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene?
The InChIKey is IVWLPIDLFZKNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrCl3/c1-7(2)9(13)4-5-10(14,6-11)8(3)12/h3-6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene?
3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene has a molecular weight of 320.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene is sourced from PubChem (CID 4554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).