[(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate

C12H17Br2ClO2 — CID 102397993

IUPAC[(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](Br)C(C)(C)[C@@H](Cl)/C1=C\CBr
InChIInChI=1S/C12H17Br2ClO2/c1-7(16)17-9-6-10(14)12(2,3)11(15)8(9)4-5-13/h4,9-11H,5-6H2,1-3H3/b8-4-/t9-,10+,11-/m0/s1
InChIKeyBURJCSPPDZTXBA-SOVPAFJOSA-N
MW388.53 g/mol
LogP4.04
Rot. Bonds2

About [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate

[(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate (PubChem CID 102397993) has the molecular formula C12H17Br2ClO2 and a molecular weight of 388.53 g/mol. Its IUPAC name is [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
PubChem CID102397993
Molecular FormulaC12H17Br2ClO2
Molecular Weight388.53 g/mol
Exact Mass385.93
IUPAC Name[(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](Br)C(C)(C)[C@@H](Cl)/C1=C\CBr
InChIInChI=1S/C12H17Br2ClO2/c1-7(16)17-9-6-10(14)12(2,3)11(15)8(9)4-5-13/h4,9-11H,5-6H2,1-3H3/b8-4-/t9-,10+,11-/m0/s1
InChIKeyBURJCSPPDZTXBA-SOVPAFJOSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 102397997
[(1S,5S)-5-bromo-2-[(1R)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 102398000
[(1R,5S)-5-bromo-2-[(1R)-1,2-dichloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11198705
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
(3Z)-4-bromo-2,6-dichloro-3-(2-chloroethylidene)-1,1-dimethylcyclohexane
CID 5469804
[(3S,5S,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99602062
[(3R,5S,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99602059
[(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99574400
(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate
CID 86081564
[(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate
CID 10427127
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
CID 11095055

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate?
The IUPAC name of [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate (CID 102397993) is [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate?
The canonical SMILES for [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate is CC(=O)O[C@H]1C[C@@H](Br)C(C)(C)[C@@H](Cl)/C1=C\CBr.
What is the InChIKey of [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate?
The InChIKey is BURJCSPPDZTXBA-SOVPAFJOSA-N. The full InChI is InChI=1S/C12H17Br2ClO2/c1-7(16)17-9-6-10(14)12(2,3)11(15)8(9)4-5-13/h4,9-11H,5-6H2,1-3H3/b8-4-/t9-,10+,11-/m0/s1.
What are the key properties of [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate?
[(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate has a molecular weight of 388.53 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate is sourced from PubChem (CID 102397993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).