[(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate

C12H17Br3Cl2O2 — CID 10929234

IUPAC[(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
SMILESCC(=O)OC(C/C=C(\C)C(Cl)C(Br)Br)C(C)(Br)CCl
InChIInChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4+
InChIKeyDTCZNJROCVEBBU-QPJJXVBHSA-N
MW503.88 g/mol
LogP5.37
Rot. Bonds7

About [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate

[(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate (PubChem CID 10929234) has the molecular formula C12H17Br3Cl2O2 and a molecular weight of 503.88 g/mol. Its IUPAC name is [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
PubChem CID10929234
Molecular FormulaC12H17Br3Cl2O2
Molecular Weight503.88 g/mol
Exact Mass499.82
IUPAC Name[(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
SMILESCC(=O)OC(C/C=C(\C)C(Cl)C(Br)Br)C(C)(Br)CCl
InChIInChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4+
InChIKeyDTCZNJROCVEBBU-QPJJXVBHSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.88
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate?
The IUPAC name of [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate (CID 10929234) is [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate.
What is the SMILES notation for [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate?
The canonical SMILES for [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate is CC(=O)OC(C/C=C(\C)C(Cl)C(Br)Br)C(C)(Br)CCl.
What is the InChIKey of [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate?
The InChIKey is DTCZNJROCVEBBU-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H17Br3Cl2O2/c1-7(10(17)11(13)14)4-5-9(19-8(2)18)12(3,15)6-16/h4,9-11H,5-6H2,1-3H3/b7-4+.
What are the key properties of [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate?
[(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate has a molecular weight of 503.88 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate is sourced from PubChem (CID 10929234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).