[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate

C24H38Br4Cl2O4 — CID 5468041

IUPAC[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/CCl)CCC(Br)C(C)(C)Br.CC(=O)OC/C=C(\CCl)CCC(Br)C(C)(C)Br
InChIInChI=1S/2C12H19Br2ClO2/c2*1-9(16)17-7-6-10(8-15)4-5-11(13)12(2,3)14/h2*6,11H,4-5,7-8H2,1-3H3/b10-6+;10-6-
InChIKeyARMZUUZHULSRBM-CJUPLKJXSA-N
MW781.09 g/mol
LogP8.86
Rot. Bonds14

About [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate

[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate (PubChem CID 5468041) has the molecular formula C24H38Br4Cl2O4 and a molecular weight of 781.09 g/mol. Its IUPAC name is [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
PubChem CID5468041
Molecular FormulaC24H38Br4Cl2O4
Molecular Weight781.09 g/mol
Exact Mass775.89
IUPAC Name[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/CCl)CCC(Br)C(C)(C)Br.CC(=O)OC/C=C(\CCl)CCC(Br)C(C)(C)Br
InChIInChI=1S/2C12H19Br2ClO2/c2*1-9(16)17-7-6-10(8-15)4-5-11(13)12(2,3)14/h2*6,11H,4-5,7-8H2,1-3H3/b10-6+;10-6-
InChIKeyARMZUUZHULSRBM-CJUPLKJXSA-N
XLogP8.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.09
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate?
The IUPAC name of [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate (CID 5468041) is [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate.
What is the SMILES notation for [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate?
The canonical SMILES for [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate is CC(=O)OC/C=C(/CCl)CCC(Br)C(C)(C)Br.CC(=O)OC/C=C(\CCl)CCC(Br)C(C)(C)Br.
What is the InChIKey of [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate?
The InChIKey is ARMZUUZHULSRBM-CJUPLKJXSA-N. The full InChI is InChI=1S/2C12H19Br2ClO2/c2*1-9(16)17-7-6-10(8-15)4-5-11(13)12(2,3)14/h2*6,11H,4-5,7-8H2,1-3H3/b10-6+;10-6-.
What are the key properties of [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate?
[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate has a molecular weight of 781.09 g/mol, XLogP of 8.86, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate;[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate is sourced from PubChem (CID 5468041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).