[(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate

C12H17Br3O2 — CID 102379788

IUPAC[(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](Br)C(C)(C)C=C1C(Br)CBr
InChIInChI=1S/C12H17Br3O2/c1-7(16)17-10-4-11(15)12(2,3)5-8(10)9(14)6-13/h5,9-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1
InChIKeyLDSHPEXXMNODSP-ZOCYIJKUSA-N
MW432.98 g/mol
LogP4.20
Rot. Bonds3

About [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate

[(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate (PubChem CID 102379788) has the molecular formula C12H17Br3O2 and a molecular weight of 432.98 g/mol. Its IUPAC name is [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
PubChem CID102379788
Molecular FormulaC12H17Br3O2
Molecular Weight432.98 g/mol
Exact Mass429.88
IUPAC Name[(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](Br)C(C)(C)C=C1C(Br)CBr
InChIInChI=1S/C12H17Br3O2/c1-7(16)17-10-4-11(15)12(2,3)5-8(10)9(14)6-13/h5,9-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1
InChIKeyLDSHPEXXMNODSP-ZOCYIJKUSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 54.20
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

[(Z,2S)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
CID 162871883
beta-Ionylbromoacetate
CID 6439579
6,7-Dimethyl-2-octenyl acetate
CID 5468040
2,4,4-Trimethyl-2-cyclohexen-1-ol acetate
CID 10607507
[(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
[(E)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
CID 101117436
[(E)-8-bromo-3,7,7-trimethyloct-2-enyl] acetate
CID 156722659
(6,7-Dibromo-3,7-dimethyloct-2-enyl) acetate
CID 379045
[(Z)-1-bromo-5-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-3-en-2-yl] acetate
CID 11004353
[(1R,5S)-5-bromo-2-[(1R)-1,2-dichloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11198705
[(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 11830069

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate (CID 102379788) is [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C[C@H](Br)C(C)(C)C=C1C(Br)CBr.
What is the InChIKey of [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is LDSHPEXXMNODSP-ZOCYIJKUSA-N. The full InChI is InChI=1S/C12H17Br3O2/c1-7(16)17-10-4-11(15)12(2,3)5-8(10)9(14)6-13/h5,9-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1.
What are the key properties of [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate?
[(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 432.98 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-bromo-2-(1,2-dibromoethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102379788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).