(3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene

C10H14BrCl3 — CID 5468045

IUPAC(3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene
SMILESC=C(Cl)/C(=C/Cl)CCC(Br)C(C)(C)Cl
InChIInChI=1S/C10H14BrCl3/c1-7(13)8(6-12)4-5-9(11)10(2,3)14/h6,9H,1,4-5H2,2-3H3/b8-6+
InChIKeyQEMLOZAQLNATSX-SOFGYWHQSA-N
MW320.49 g/mol
LogP5.42
Rot. Bonds5

About (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene

(3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene (PubChem CID 5468045) has the molecular formula C10H14BrCl3 and a molecular weight of 320.49 g/mol. Its IUPAC name is (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene.

Molecular Properties

Compound Name(3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene
PubChem CID5468045
Molecular FormulaC10H14BrCl3
Molecular Weight320.49 g/mol
Exact Mass317.93
IUPAC Name(3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene
SMILESC=C(Cl)/C(=C/Cl)CCC(Br)C(C)(C)Cl
InChIInChI=1S/C10H14BrCl3/c1-7(13)8(6-12)4-5-9(11)10(2,3)14/h6,9H,1,4-5H2,2-3H3/b8-6+
InChIKeyQEMLOZAQLNATSX-SOFGYWHQSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.49
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene?
The IUPAC name of (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene (CID 5468045) is (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene.
What is the SMILES notation for (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene?
The canonical SMILES for (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene is C=C(Cl)/C(=C/Cl)CCC(Br)C(C)(C)Cl.
What is the InChIKey of (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene?
The InChIKey is QEMLOZAQLNATSX-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H14BrCl3/c1-7(13)8(6-12)4-5-9(11)10(2,3)14/h6,9H,1,4-5H2,2-3H3/b8-6+.
What are the key properties of (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene?
(3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene has a molecular weight of 320.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-2,7-dichloro-3-(chloromethylidene)-7-methyloct-1-ene is sourced from PubChem (CID 5468045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).