(1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene

C10H13Br2Cl3 — CID 11589386

IUPAC(1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene
SMILESCC(Cl)(/C=C/[C@H](Br)[C@](C)(Cl)/C=C/Cl)CBr
InChIInChI=1S/C10H13Br2Cl3/c1-9(14,7-11)4-3-8(12)10(2,15)5-6-13/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9?,10+/m0/s1
InChIKeyVYKLGBHBSJDLRH-ZPRXWFESSA-N
MW399.38 g/mol
LogP5.45
Rot. Bonds5

About (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene

(1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene (PubChem CID 11589386) has the molecular formula C10H13Br2Cl3 and a molecular weight of 399.38 g/mol. Its IUPAC name is (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene.

Molecular Properties

Compound Name(1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene
PubChem CID11589386
Molecular FormulaC10H13Br2Cl3
Molecular Weight399.38 g/mol
Exact Mass395.84
IUPAC Name(1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene
SMILESCC(Cl)(/C=C/[C@H](Br)[C@](C)(Cl)/C=C/Cl)CBr
InChIInChI=1S/C10H13Br2Cl3/c1-9(14,7-11)4-3-8(12)10(2,15)5-6-13/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9?,10+/m0/s1
InChIKeyVYKLGBHBSJDLRH-ZPRXWFESSA-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'}

Analyze (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene with MolForge

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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
(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
(E,2R,6R,7S)-1,7-dibromo-2,6,8-trichloro-3,7-dimethyloct-3-ene
CID 23427000
7-(Bromomethyl)-1,3,4,7,8-pentachloro-3-methyl-1,5-octadiene
CID 5387751

Frequently Asked Questions

What is the IUPAC name of (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene?
The IUPAC name of (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene (CID 11589386) is (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene.
What is the SMILES notation for (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene?
The canonical SMILES for (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene is CC(Cl)(/C=C/[C@H](Br)[C@](C)(Cl)/C=C/Cl)CBr.
What is the InChIKey of (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene?
The InChIKey is VYKLGBHBSJDLRH-ZPRXWFESSA-N. The full InChI is InChI=1S/C10H13Br2Cl3/c1-9(14,7-11)4-3-8(12)10(2,15)5-6-13/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9?,10+/m0/s1.
What are the key properties of (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene?
(1E,3R,4S,5E)-4,8-dibromo-1,3,7-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 (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene is sourced from PubChem (CID 11589386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).