[(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene

C19H24Br2O2 — CID 11154990

IUPAC[(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene
SMILESC=C=CCOC(O[C@@H]1CCCC[C@H]1c1ccccc1)C(C)(Br)Br
InChIInChI=1S/C19H24Br2O2/c1-3-4-14-22-18(19(2,20)21)23-17-13-9-8-12-16(17)15-10-6-5-7-11-15/h4-7,10-11,16-18H,1,8-9,12-14H2,2H3/t16-,17+,18?/m0/s1
InChIKeyXYZACBBXSNBJIK-MYFVLZFPSA-N
MW444.21 g/mol
LogP5.92
Rot. Bonds7

About [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene

[(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene (PubChem CID 11154990) has the molecular formula C19H24Br2O2 and a molecular weight of 444.21 g/mol. Its IUPAC name is [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene.

Molecular Properties

Compound Name[(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene
PubChem CID11154990
Molecular FormulaC19H24Br2O2
Molecular Weight444.21 g/mol
Exact Mass442.01
IUPAC Name[(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene
SMILESC=C=CCOC(O[C@@H]1CCCC[C@H]1c1ccccc1)C(C)(Br)Br
InChIInChI=1S/C19H24Br2O2/c1-3-4-14-22-18(19(2,20)21)23-17-13-9-8-12-16(17)15-10-6-5-7-11-15/h4-7,10-11,16-18H,1,8-9,12-14H2,2H3/t16-,17+,18?/m0/s1
InChIKeyXYZACBBXSNBJIK-MYFVLZFPSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.21
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene?
The IUPAC name of [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene (CID 11154990) is [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene.
What is the SMILES notation for [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene?
The canonical SMILES for [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene is C=C=CCOC(O[C@@H]1CCCC[C@H]1c1ccccc1)C(C)(Br)Br.
What is the InChIKey of [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene?
The InChIKey is XYZACBBXSNBJIK-MYFVLZFPSA-N. The full InChI is InChI=1S/C19H24Br2O2/c1-3-4-14-22-18(19(2,20)21)23-17-13-9-8-12-16(17)15-10-6-5-7-11-15/h4-7,10-11,16-18H,1,8-9,12-14H2,2H3/t16-,17+,18?/m0/s1.
What are the key properties of [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene?
[(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene has a molecular weight of 444.21 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(1R)-2,2-dibromo-1-buta-2,3-dienoxypropoxy]cyclohexyl]benzene is sourced from PubChem (CID 11154990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).