(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene

C10H12BrCl3 — CID 14805232

IUPAC(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene
SMILESC=C(/C=C/[C@@H](Cl)[C@](C)(Cl)/C=C/Br)CCl
InChIInChI=1S/C10H12BrCl3/c1-8(7-12)3-4-9(13)10(2,14)5-6-11/h3-6,9H,1,7H2,2H3/b4-3+,6-5+/t9-,10-/m1/s1
InChIKeyNJRNUHWBINHZRR-WVKCMGBMSA-N
MW318.47 g/mol
LogP4.85
Rot. Bonds5

About (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene

(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene (PubChem CID 14805232) has the molecular formula C10H12BrCl3 and a molecular weight of 318.47 g/mol. Its IUPAC name is (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene.

Molecular Properties

Compound Name(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene
PubChem CID14805232
Molecular FormulaC10H12BrCl3
Molecular Weight318.47 g/mol
Exact Mass315.92
IUPAC Name(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene
SMILESC=C(/C=C/[C@@H](Cl)[C@](C)(Cl)/C=C/Br)CCl
InChIInChI=1S/C10H12BrCl3/c1-8(7-12)3-4-9(13)10(2,14)5-6-11/h3-6,9H,1,7H2,2H3/b4-3+,6-5+/t9-,10-/m1/s1
InChIKeyNJRNUHWBINHZRR-WVKCMGBMSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 54.85
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'}

Analyze (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene with MolForge

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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
(1E,3R,4S,5E,7S)-1,8,8-tribromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene
CID 23425271
(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
1,5-Octadiene, 1,8-dibromo-3,4,7-trichloro-3,7-dimethyl-, (E,E)-
CID 5251709
(1E,3E,5S,6R)-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 16730912

Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene?
The IUPAC name of (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene (CID 14805232) is (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene.
What is the SMILES notation for (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene?
The canonical SMILES for (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene is C=C(/C=C/[C@@H](Cl)[C@](C)(Cl)/C=C/Br)CCl.
What is the InChIKey of (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene?
The InChIKey is NJRNUHWBINHZRR-WVKCMGBMSA-N. The full InChI is InChI=1S/C10H12BrCl3/c1-8(7-12)3-4-9(13)10(2,14)5-6-11/h3-6,9H,1,7H2,2H3/b4-3+,6-5+/t9-,10-/m1/s1.
What are the key properties of (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene?
(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene has a molecular weight of 318.47 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene is sourced from PubChem (CID 14805232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).