(3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate

C18H23BrO2 — CID 4861425

IUPAC(3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(C)(C2Br)C3(C)C)c1
InChIInChI=1S/C18H23BrO2/c1-11-8-12(2)10-13(9-11)21-15(20)18-7-6-17(5,14(18)19)16(18,3)4/h8-10,14H,6-7H2,1-5H3
InChIKeyUTTMUJNQKMCUIS-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.80
Rot. Bonds2

About (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate

(3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861425) has the molecular formula C18H23BrO2 and a molecular weight of 351.28 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID4861425
Molecular FormulaC18H23BrO2
Molecular Weight351.28 g/mol
Exact Mass350.09
IUPAC Name(3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(C)(C2Br)C3(C)C)c1
InChIInChI=1S/C18H23BrO2/c1-11-8-12(2)10-13(9-11)21-15(20)18-7-6-17(5,14(18)19)16(18,3)4/h8-10,14H,6-7H2,1-5H3
InChIKeyUTTMUJNQKMCUIS-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861425) is (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is Cc1cc(C)cc(OC(=O)C23CCC(C)(C2Br)C3(C)C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is UTTMUJNQKMCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO2/c1-11-8-12(2)10-13(9-11)21-15(20)18-7-6-17(5,14(18)19)16(18,3)4/h8-10,14H,6-7H2,1-5H3.
What are the key properties of (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?
(3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 351.28 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).