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

C10H13Br2Cl3 — CID 5251709

IUPAC1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene
SMILESCC(Cl)(C=CC(Cl)C(C)(Cl)C=CBr)CBr
InChIInChI=1S/C10H13Br2Cl3/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3
InChIKeyXSMHHESOHBEVBV-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.45
Rot. Bonds5

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

1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene (PubChem CID 5251709) has the molecular formula C10H13Br2Cl3 and a molecular weight of 399.38 g/mol. Its IUPAC name is 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene.

Molecular Properties

Compound Name1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene
PubChem CID5251709
Molecular FormulaC10H13Br2Cl3
Molecular Weight399.38 g/mol
Exact Mass395.84
IUPAC Name1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene
SMILESCC(Cl)(C=CC(Cl)C(C)(Cl)C=CBr)CBr
InChIInChI=1S/C10H13Br2Cl3/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3
InChIKeyXSMHHESOHBEVBV-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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Related Compounds

(E)-(2S,5S,6S,7S)-1,5,7-Tribromo-2,6,8-trichloro-2,6-dimethyl-oct-3-ene
CID 6475607
(1E,3R,4S,5E)-1-bromo-7-(bromomethyl)-3,4,7,8-tetrachloro-3-methylocta-1,5-diene
CID 21630857
(5E)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene
CID 21630813
(E)-(3R,4S,7S)-4,8-Dibromo-3,7-dichloro-3,7-dimethyl-octa-1,5-diene
CID 6475603
(3S,4S,5E,7S)-4,8-dibromo-3,7-dichloro-3,7-dimethyl-octa-1,5-diene
CID 6475604
(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene
CID 14805232
(1E,3R,4S,5E,7S)-1,8,8-tribromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene
CID 23425271
(1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene
CID 642192
1,5-Octadiene, 1-bromo-7-(bromomethyl)-3,4,7,8-tetrachloro-3-methyl-
CID 6440283
(1Z,3E,5R,6R,7E)-1,8-dibromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
CID 21630824
(1Z,3E,5S,6R,7E)-1,8-dibromo-5,6-dichloro-2,6-dimethylocta-1,3,7-triene
CID 21630825
7-(Bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-1,5-octadiene
CID 5387751

Frequently Asked Questions

What is the IUPAC name of 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene?
The IUPAC name of 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene (CID 5251709) is 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene.
What is the SMILES notation for 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene?
The canonical SMILES for 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene is CC(Cl)(C=CC(Cl)C(C)(Cl)C=CBr)CBr.
What is the InChIKey of 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene?
The InChIKey is XSMHHESOHBEVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2Cl3/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene?
1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-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 1,8-dibromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene is sourced from PubChem (CID 5251709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).