(1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene

C10H10BrCl5 — CID 23247407

IUPAC(1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
SMILESC[C@@](Cl)(/C=C/Br)[C@@H](Cl)/C=C/C(=C/Cl)C(Cl)Cl
InChIInChI=1S/C10H10BrCl5/c1-10(16,4-5-11)8(13)3-2-7(6-12)9(14)15/h2-6,8-9H,1H3/b3-2+,5-4+,7-6-/t8-,10+/m0/s1
InChIKeyWSTOEGOKMOGOKF-XEQCIDBGSA-N
MW387.36 g/mol
LogP5.98
Rot. Bonds5

About (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene

(1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene (PubChem CID 23247407) has the molecular formula C10H10BrCl5 and a molecular weight of 387.36 g/mol. Its IUPAC name is (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene.

Molecular Properties

Compound Name(1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
PubChem CID23247407
Molecular FormulaC10H10BrCl5
Molecular Weight387.36 g/mol
Exact Mass383.84
IUPAC Name(1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
SMILESC[C@@](Cl)(/C=C/Br)[C@@H](Cl)/C=C/C(=C/Cl)C(Cl)Cl
InChIInChI=1S/C10H10BrCl5/c1-10(16,4-5-11)8(13)3-2-7(6-12)9(14)15/h2-6,8-9H,1H3/b3-2+,5-4+,7-6-/t8-,10+/m0/s1
InChIKeyWSTOEGOKMOGOKF-XEQCIDBGSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1E,3R,4S,5E)-1-bromo-7-(bromomethyl)-3,4,7,8-tetrachloro-3-methylocta-1,5-diene
CID 21630857
(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene
CID 14805232
(1E,3E,5S,6S,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 44583705
(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
(1E,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 10023075
(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
7-(bromochloromethyl)-3R,4S,8-trichloro-3-methyl-1,5E,7E-octatriene
CID 21630827
(1E,3E,5S,6R)-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 16730912
(1Z,3E,5S,6R)-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 21630823

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene?
The IUPAC name of (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene (CID 23247407) is (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene.
What is the SMILES notation for (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene?
The canonical SMILES for (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene is C[C@@](Cl)(/C=C/Br)[C@@H](Cl)/C=C/C(=C/Cl)C(Cl)Cl.
What is the InChIKey of (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene?
The InChIKey is WSTOEGOKMOGOKF-XEQCIDBGSA-N. The full InChI is InChI=1S/C10H10BrCl5/c1-10(16,4-5-11)8(13)3-2-7(6-12)9(14)15/h2-6,8-9H,1H3/b3-2+,5-4+,7-6-/t8-,10+/m0/s1.
What are the key properties of (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene?
(1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene has a molecular weight of 387.36 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene is sourced from PubChem (CID 23247407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).