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

C12H17Br2ClO2 — CID 102397996

IUPAC[(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](Br)C(C)(C)C=C1[C@H](Br)CCl
InChIInChI=1S/C12H17Br2ClO2/c1-7(16)17-10-4-11(14)12(2,3)5-8(10)9(13)6-15/h5,9-11H,4,6H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyQXFISWVHGXXPPG-VWYCJHECSA-N
MW388.53 g/mol
LogP4.04
Rot. Bonds3

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

[(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate (PubChem CID 102397996) has the molecular formula C12H17Br2ClO2 and a molecular weight of 388.53 g/mol. Its IUPAC name is [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
PubChem CID102397996
Molecular FormulaC12H17Br2ClO2
Molecular Weight388.53 g/mol
Exact Mass385.93
IUPAC Name[(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](Br)C(C)(C)C=C1[C@H](Br)CCl
InChIInChI=1S/C12H17Br2ClO2/c1-7(16)17-10-4-11(14)12(2,3)5-8(10)9(13)6-15/h5,9-11H,4,6H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyQXFISWVHGXXPPG-VWYCJHECSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.04
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

[(1R,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11200074
[(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
CID 11246235
[(1R,5S)-5-bromo-2-[(1R)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11292185
[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
[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 5468043
[(1R,5S)-5-bromo-2-[(1R)-1,2-dichloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11198705
[(1R,5S)-5-bromo-2-(2-bromo-1-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 21767880
[5-Bromo-2-(1-bromo-2-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 72747754
[5-Bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
CID 72767434
[5-Bromo-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 85432340
[(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 101410307

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate (CID 102397996) is [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C[C@H](Br)C(C)(C)C=C1[C@H](Br)CCl.
What is the InChIKey of [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is QXFISWVHGXXPPG-VWYCJHECSA-N. The full InChI is InChI=1S/C12H17Br2ClO2/c1-7(16)17-10-4-11(14)12(2,3)5-8(10)9(13)6-15/h5,9-11H,4,6H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
[(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 388.53 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102397996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).