2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene

C11H15BrCl2 — CID 87880865

IUPAC2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene
SMILESC=C(Br)CC(CC(Cl)=CC)=C(C)CCl
InChIInChI=1S/C11H15BrCl2/c1-4-11(14)6-10(5-9(3)12)8(2)7-13/h4H,3,5-7H2,1-2H3
InChIKeyCOPWGLGXKMOJCN-UHFFFAOYSA-N
MW298.05 g/mol
LogP5.37
Rot. Bonds5

About 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene

2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene (PubChem CID 87880865) has the molecular formula C11H15BrCl2 and a molecular weight of 298.05 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene.

Molecular Properties

Compound Name2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene
PubChem CID87880865
Molecular FormulaC11H15BrCl2
Molecular Weight298.05 g/mol
Exact Mass295.97
IUPAC Name2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene
SMILESC=C(Br)CC(CC(Cl)=CC)=C(C)CCl
InChIInChI=1S/C11H15BrCl2/c1-4-11(14)6-10(5-9(3)12)8(2)7-13/h4H,3,5-7H2,1-2H3
InChIKeyCOPWGLGXKMOJCN-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.05
LogP ≤ 55.37
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 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene?
The IUPAC name of 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene (CID 87880865) is 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene.
What is the SMILES notation for 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene?
The canonical SMILES for 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene is C=C(Br)CC(CC(Cl)=CC)=C(C)CCl.
What is the InChIKey of 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene?
The InChIKey is COPWGLGXKMOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrCl2/c1-4-11(14)6-10(5-9(3)12)8(2)7-13/h4H,3,5-7H2,1-2H3.
What are the key properties of 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene?
2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene has a molecular weight of 298.05 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-(1-chloropropan-2-ylidene)octa-1,6-diene is sourced from PubChem (CID 87880865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).