[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate

C18H27Br3O6 — CID 58637398

IUPAC[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OC1CC(OC(=O)C(C)(C)Br)CC(OC(=O)C(C)(C)Br)C1
InChIInChI=1S/C18H27Br3O6/c1-16(2,19)13(22)25-10-7-11(26-14(23)17(3,4)20)9-12(8-10)27-15(24)18(5,6)21/h10-12H,7-9H2,1-6H3
InChIKeyIIDNORSHYIXUGA-UHFFFAOYSA-N
MW579.12 g/mol
LogP4.43
Rot. Bonds6

About [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate

[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate (PubChem CID 58637398) has the molecular formula C18H27Br3O6 and a molecular weight of 579.12 g/mol. Its IUPAC name is [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate
PubChem CID58637398
Molecular FormulaC18H27Br3O6
Molecular Weight579.12 g/mol
Exact Mass575.94
IUPAC Name[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OC1CC(OC(=O)C(C)(C)Br)CC(OC(=O)C(C)(C)Br)C1
InChIInChI=1S/C18H27Br3O6/c1-16(2,19)13(22)25-10-7-11(26-14(23)17(3,4)20)9-12(8-10)27-15(24)18(5,6)21/h10-12H,7-9H2,1-6H3
InChIKeyIIDNORSHYIXUGA-UHFFFAOYSA-N
XLogP4.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.12
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid
CID 155786566
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
(3-tert-butylcyclobutyl) 2-chloro-2-methylpropanoate
CID 164737970
[3-(2,3,3-trimethylbutan-2-yl)cyclobutyl] 2,2-dimethylpropanoate
CID 90148549
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
CID 71232342

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate (CID 58637398) is [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OC1CC(OC(=O)C(C)(C)Br)CC(OC(=O)C(C)(C)Br)C1.
What is the InChIKey of [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate?
The InChIKey is IIDNORSHYIXUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Br3O6/c1-16(2,19)13(22)25-10-7-11(26-14(23)17(3,4)20)9-12(8-10)27-15(24)18(5,6)21/h10-12H,7-9H2,1-6H3.
What are the key properties of [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate?
[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate has a molecular weight of 579.12 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 58637398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).