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

C12H19Br2ClO2 — CID 5468043

IUPAC[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/CCl)CCC(Br)C(C)(C)Br
InChIInChI=1S/C12H19Br2ClO2/c1-9(16)17-7-6-10(8-15)4-5-11(13)12(2,3)14/h6,11H,4-5,7-8H2,1-3H3/b10-6+
InChIKeyCGRDTJCHEFNOHQ-UXBLZVDNSA-N
MW390.54 g/mol
LogP4.43
Rot. Bonds7

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

[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate (PubChem CID 5468043) has the molecular formula C12H19Br2ClO2 and a molecular weight of 390.54 g/mol. Its IUPAC name is [(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
PubChem CID5468043
Molecular FormulaC12H19Br2ClO2
Molecular Weight390.54 g/mol
Exact Mass387.94
IUPAC Name[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(/CCl)CCC(Br)C(C)(C)Br
InChIInChI=1S/C12H19Br2ClO2/c1-9(16)17-7-6-10(8-15)4-5-11(13)12(2,3)14/h6,11H,4-5,7-8H2,1-3H3/b10-6+
InChIKeyCGRDTJCHEFNOHQ-UXBLZVDNSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 54.43
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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Related Compounds

6,7-Dimethyl-2-octenyl acetate
CID 5468040
6,7-Dibromo-3-(chloromethyl)-7-methyl-2-octenyl acetate
CID 5468041
[(E,6R)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate
CID 132551744
[(1R,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11200074
[(1R,5S)-5-bromo-2-[(1R)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11292185
(7-Chloro-3,7-dimethyloct-2-enyl) acetate
CID 72750916
ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate
CID 142651868
(6,7-Dibromo-3,7-dimethyloct-2-enyl) acetate
CID 379045
[6,7-Dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 379047
[6,7-Dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 379048
[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 5468042
[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 6518121

Frequently Asked Questions

What is the IUPAC name of [(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate?
The IUPAC name of [(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate (CID 5468043) is [(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate.
What is the SMILES notation for [(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate?
The canonical SMILES for [(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate is CC(=O)OC/C=C(/CCl)CCC(Br)C(C)(C)Br.
What is the InChIKey of [(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate?
The InChIKey is CGRDTJCHEFNOHQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H19Br2ClO2/c1-9(16)17-7-6-10(8-15)4-5-11(13)12(2,3)14/h6,11H,4-5,7-8H2,1-3H3/b10-6+.
What are the key properties of [(E)-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 390.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate is sourced from PubChem (CID 5468043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).