[(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate

C12H20BrClO2 — CID 11335927

IUPAC[(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(Br)C(C)(C)Cl
InChIInChI=1S/C12H20BrClO2/c1-9(7-8-16-10(2)15)5-6-11(13)12(3,4)14/h7,11H,5-6,8H2,1-4H3/b9-7+
InChIKeyPQUMNODEYJGRGC-VQHVLOKHSA-N
MW311.65 g/mol
LogP4.06
Rot. Bonds6

About [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate

[(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate (PubChem CID 11335927) has the molecular formula C12H20BrClO2 and a molecular weight of 311.65 g/mol. Its IUPAC name is [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate
PubChem CID11335927
Molecular FormulaC12H20BrClO2
Molecular Weight311.65 g/mol
Exact Mass310.03
IUPAC Name[(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(Br)C(C)(C)Cl
InChIInChI=1S/C12H20BrClO2/c1-9(7-8-16-10(2)15)5-6-11(13)12(3,4)14/h7,11H,5-6,8H2,1-4H3/b9-7+
InChIKeyPQUMNODEYJGRGC-VQHVLOKHSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.65
LogP ≤ 54.06
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
[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate
CID 134959522
(7-Chloro-3,7-dimethyloct-2-enyl) acetate
CID 72750916
[(E)-7-chloro-6-iodo-3,7-dimethyloct-2-enyl] acetate
CID 88574253
(7-Chloro-6-iodo-3,7-dimethyloct-2-enyl) acetate
CID 123290244
(7-Chloro-3,6,7-trimethyloct-2-enyl) acetate
CID 123685341
ethyl (Z)-3-(1-bromoethyl)-7-chlorohept-2-enoate
CID 142651868
[(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate
CID 156722659
(6,7-Dibromo-3,7-dimethyloct-2-enyl) acetate
CID 379045
[6,7-Dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 379047

Frequently Asked Questions

What is the IUPAC name of [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate?
The IUPAC name of [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate (CID 11335927) is [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate?
The canonical SMILES for [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC(Br)C(C)(C)Cl.
What is the InChIKey of [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate?
The InChIKey is PQUMNODEYJGRGC-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H20BrClO2/c1-9(7-8-16-10(2)15)5-6-11(13)12(3,4)14/h7,11H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate?
[(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate has a molecular weight of 311.65 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate is sourced from PubChem (CID 11335927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).