(4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate

C19H25BrO2 — CID 4861437

IUPAC(4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)C23CCC(C)(C2Br)C3(C)C)cc1
InChIInChI=1S/C19H25BrO2/c1-12(2)13-6-8-14(9-7-13)22-16(21)19-11-10-18(5,15(19)20)17(19,3)4/h6-9,12,15H,10-11H2,1-5H3
InChIKeyIODFWEFBCMHWJZ-UHFFFAOYSA-N
MW365.31 g/mol
LogP5.31
Rot. Bonds3

About (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate

(4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861437) has the molecular formula C19H25BrO2 and a molecular weight of 365.31 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID4861437
Molecular FormulaC19H25BrO2
Molecular Weight365.31 g/mol
Exact Mass364.10
IUPAC Name(4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCC(C)c1ccc(OC(=O)C23CCC(C)(C2Br)C3(C)C)cc1
InChIInChI=1S/C19H25BrO2/c1-12(2)13-6-8-14(9-7-13)22-16(21)19-11-10-18(5,15(19)20)17(19,3)4/h6-9,12,15H,10-11H2,1-5H3
InChIKeyIODFWEFBCMHWJZ-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.31
LogP ≤ 55.31
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 (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861437) is (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is CC(C)c1ccc(OC(=O)C23CCC(C)(C2Br)C3(C)C)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is IODFWEFBCMHWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO2/c1-12(2)13-6-8-14(9-7-13)22-16(21)19-11-10-18(5,15(19)20)17(19,3)4/h6-9,12,15H,10-11H2,1-5H3.
What are the key properties of (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate?
(4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 365.31 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).