(1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene

C10H13BrCl4 — CID 642192

IUPAC(1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene
SMILESC[C@](Cl)(/C=C/[C@H](Cl)[C@](C)(Cl)/C=C/Br)CCl
InChIInChI=1S/C10H13BrCl4/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9-,10+/m0/s1
InChIKeyNFUKOEFOLMOMIV-ULZRVHDFSA-N
MW354.93 g/mol
LogP5.29
Rot. Bonds5

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

(1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene (PubChem CID 642192) has the molecular formula C10H13BrCl4 and a molecular weight of 354.93 g/mol. Its IUPAC name is (1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene.

Molecular Properties

Compound Name(1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene
PubChem CID642192
Molecular FormulaC10H13BrCl4
Molecular Weight354.93 g/mol
Exact Mass351.90
IUPAC Name(1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene
SMILESC[C@](Cl)(/C=C/[C@H](Cl)[C@](C)(Cl)/C=C/Br)CCl
InChIInChI=1S/C10H13BrCl4/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9-,10+/m0/s1
InChIKeyNFUKOEFOLMOMIV-ULZRVHDFSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.93
LogP ≤ 55.29
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

(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
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
(3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethyl)-6-methylocta-1,3,7-triene
CID 14805232
1,5-Octadiene, 1,8-dibromo-3,4,7-trichloro-3,7-dimethyl-, (E,E)-
CID 5251709
(1Z,3E,5R,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 23247406
(1Z,3E,5S,6R,7E)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
CID 23247407

Frequently Asked Questions

What is the IUPAC name of (1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene?
The IUPAC name of (1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene (CID 642192) is (1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene.
What is the SMILES notation for (1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene?
The canonical SMILES for (1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene is C[C@](Cl)(/C=C/[C@H](Cl)[C@](C)(Cl)/C=C/Br)CCl.
What is the InChIKey of (1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene?
The InChIKey is NFUKOEFOLMOMIV-ULZRVHDFSA-N. The full InChI is InChI=1S/C10H13BrCl4/c1-9(14,7-12)4-3-8(13)10(2,15)5-6-11/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,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene?
(1E,3R,4S,5E,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene has a molecular weight of 354.93 g/mol, XLogP of 5.29, 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,7S)-1-bromo-3,4,7,8-tetrachloro-3,7-dimethylocta-1,5-diene is sourced from PubChem (CID 642192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).