(3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene

C10H15BrCl2 — CID 162877030

IUPAC(3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene
SMILESC=C(C)[C@@H](Cl)C/C=C(\C)[C@H](Cl)CBr
InChIInChI=1S/C10H15BrCl2/c1-7(2)9(12)5-4-8(3)10(13)6-11/h4,9-10H,1,5-6H2,2-3H3/b8-4+/t9-,10+/m0/s1
InChIKeyDTOUOXYNUPOMPL-GNKRQNHBSA-N
MW286.04 g/mol
LogP4.51
Rot. Bonds5

About (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene

(3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene (PubChem CID 162877030) has the molecular formula C10H15BrCl2 and a molecular weight of 286.04 g/mol. Its IUPAC name is (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene.

Molecular Properties

Compound Name(3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene
PubChem CID162877030
Molecular FormulaC10H15BrCl2
Molecular Weight286.04 g/mol
Exact Mass283.97
IUPAC Name(3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene
SMILESC=C(C)[C@@H](Cl)C/C=C(\C)[C@H](Cl)CBr
InChIInChI=1S/C10H15BrCl2/c1-7(2)9(12)5-4-8(3)10(13)6-11/h4,9-10H,1,5-6H2,2-3H3/b8-4+/t9-,10+/m0/s1
InChIKeyDTOUOXYNUPOMPL-GNKRQNHBSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.04
LogP ≤ 54.51
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

(5E)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene
CID 21630813
(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene
CID 15345661
(1E,3R,4S,5E,7S)-1,8,8-tribromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene
CID 23425271
(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
1,5-Octadiene, 1,8-dibromo-3,4,7-trichloro-3,7-dimethyl-, (E,E)-
CID 5251709
(3S,5S,E)-3,5-Dibromo-8-chloro-2,6-dimethyl-1,6-octadiene
CID 21630815
8-Bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene
CID 71404228
1,8,8-Tribromo-3,4,7-trichloro-3,7-dimethylocta-1,5-diene
CID 74051468
1,7-Dibromo-2,6,8-trichloro-3,7-dimethyloct-3-ene
CID 74052094
(3R,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene
CID 162877031
(3R,5R,6E)-3,5-dibromo-8-chloro-2,6-dimethylocta-1,6-diene
CID 162957214

Frequently Asked Questions

What is the IUPAC name of (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene?
The IUPAC name of (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene (CID 162877030) is (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene.
What is the SMILES notation for (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene?
The canonical SMILES for (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene is C=C(C)[C@@H](Cl)C/C=C(\C)[C@H](Cl)CBr.
What is the InChIKey of (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene?
The InChIKey is DTOUOXYNUPOMPL-GNKRQNHBSA-N. The full InChI is InChI=1S/C10H15BrCl2/c1-7(2)9(12)5-4-8(3)10(13)6-11/h4,9-10H,1,5-6H2,2-3H3/b8-4+/t9-,10+/m0/s1.
What are the key properties of (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene?
(3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene has a molecular weight of 286.04 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E,7S)-8-bromo-3,7-dichloro-2,6-dimethylocta-1,5-diene is sourced from PubChem (CID 162877030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).