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

C12H17Br3Cl2O2 — CID 85319494

IUPAC(2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate
SMILESCC(=O)OC(CC=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
InChIKeyDTCZNJROCVEBBU-UHFFFAOYSA-N
MW503.88 g/mol
LogP5.37
Rot. Bonds7

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

(2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate (PubChem CID 85319494) has the molecular formula C12H17Br3Cl2O2 and a molecular weight of 503.88 g/mol. Its IUPAC name is (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate.

Molecular Properties

Compound Name(2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate
PubChem CID85319494
Molecular FormulaC12H17Br3Cl2O2
Molecular Weight503.88 g/mol
Exact Mass499.82
IUPAC Name(2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate
SMILESCC(=O)OC(CC=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
InChIKeyDTCZNJROCVEBBU-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate?
The IUPAC name of (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate (CID 85319494) is (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate.
What is the SMILES notation for (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate?
The canonical SMILES for (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate is CC(=O)OC(CC=C(C)C(Cl)C(Br)Br)C(C)(Br)CCl.
What is the InChIKey of (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate?
The InChIKey is DTCZNJROCVEBBU-UHFFFAOYSA-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.
What are the key properties of (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate?
(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 (2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate is sourced from PubChem (CID 85319494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).