(1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene

C10H12BrCl5 — CID 5387751

IUPAC(1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene
SMILESCC(Cl)(/C=C/Cl)C(Cl)/C=C/C(Cl)(CCl)CBr
InChIInChI=1S/C10H12BrCl5/c1-9(15,4-5-12)8(14)2-3-10(16,6-11)7-13/h2-5,8H,6-7H2,1H3/b3-2+,5-4+
InChIKeyHCTBSUXDIUTHQM-MQQKCMAXSA-N
MW389.38 g/mol
LogP5.51
Rot. Bonds6

About (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene

(1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene (PubChem CID 5387751) has the molecular formula C10H12BrCl5 and a molecular weight of 389.38 g/mol. Its IUPAC name is (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene.

Molecular Properties

Compound Name(1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene
PubChem CID5387751
Molecular FormulaC10H12BrCl5
Molecular Weight389.38 g/mol
Exact Mass385.86
IUPAC Name(1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene
SMILESCC(Cl)(/C=C/Cl)C(Cl)/C=C/C(Cl)(CCl)CBr
InChIInChI=1S/C10H12BrCl5/c1-9(15,4-5-12)8(14)2-3-10(16,6-11)7-13/h2-5,8H,6-7H2,1H3/b3-2+,5-4+
InChIKeyHCTBSUXDIUTHQM-MQQKCMAXSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene?
The IUPAC name of (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene (CID 5387751) is (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene.
What is the SMILES notation for (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene?
The canonical SMILES for (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene is CC(Cl)(/C=C/Cl)C(Cl)/C=C/C(Cl)(CCl)CBr.
What is the InChIKey of (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene?
The InChIKey is HCTBSUXDIUTHQM-MQQKCMAXSA-N. The full InChI is InChI=1S/C10H12BrCl5/c1-9(15,4-5-12)8(14)2-3-10(16,6-11)7-13/h2-5,8H,6-7H2,1H3/b3-2+,5-4+.
What are the key properties of (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene?
(1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene has a molecular weight of 389.38 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-7-(bromomethyl)-1,3,4,7,8-pentachloro-3-methylocta-1,5-diene is sourced from PubChem (CID 5387751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).