3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid

C15H22Br2O6 — CID 155786566

IUPAC3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid
SMILESCC(C)(Br)C(=O)OC1CC(OC(=O)C(C)(C)Br)CC(C(=O)O)C1
InChIInChI=1S/C15H22Br2O6/c1-14(2,16)12(20)22-9-5-8(11(18)19)6-10(7-9)23-13(21)15(3,4)17/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeyPTFVZRVKMGZMGF-UHFFFAOYSA-N
MW458.14 g/mol
LogP3.04
Rot. Bonds5

About 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid

3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 155786566) has the molecular formula C15H22Br2O6 and a molecular weight of 458.14 g/mol. Its IUPAC name is 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID155786566
Molecular FormulaC15H22Br2O6
Molecular Weight458.14 g/mol
Exact Mass455.98
IUPAC Name3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid
SMILESCC(C)(Br)C(=O)OC1CC(OC(=O)C(C)(C)Br)CC(C(=O)O)C1
InChIInChI=1S/C15H22Br2O6/c1-14(2,16)12(20)22-9-5-8(11(18)19)6-10(7-9)23-13(21)15(3,4)17/h8-10H,5-7H2,1-4H3,(H,18,19)
InChIKeyPTFVZRVKMGZMGF-UHFFFAOYSA-N
XLogP3.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.14
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid (CID 155786566) is 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid is CC(C)(Br)C(=O)OC1CC(OC(=O)C(C)(C)Br)CC(C(=O)O)C1.
What is the InChIKey of 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is PTFVZRVKMGZMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O6/c1-14(2,16)12(20)22-9-5-8(11(18)19)6-10(7-9)23-13(21)15(3,4)17/h8-10H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid?
3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 458.14 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155786566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).