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

C18H21Br3O2 — CID 4504930

IUPAC(3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)c1
InChIInChI=1S/C18H21Br3O2/c1-10-7-11(2)9-12(8-10)23-15(22)18-6-5-17(13(18)19,14(20)21)16(18,3)4/h7-9,13-14H,5-6H2,1-4H3
InChIKeyOQSHLYQHSRZHCC-UHFFFAOYSA-N
MW509.08 g/mol
LogP5.89
Rot. Bonds3

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

(3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4504930) has the molecular formula C18H21Br3O2 and a molecular weight of 509.08 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID4504930
Molecular FormulaC18H21Br3O2
Molecular Weight509.08 g/mol
Exact Mass505.91
IUPAC Name(3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)c1
InChIInChI=1S/C18H21Br3O2/c1-10-7-11(2)9-12(8-10)23-15(22)18-6-5-17(13(18)19,14(20)21)16(18,3)4/h7-9,13-14H,5-6H2,1-4H3
InChIKeyOQSHLYQHSRZHCC-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 55.89
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-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4504930) is (3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is Cc1cc(C)cc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is OQSHLYQHSRZHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br3O2/c1-10-7-11(2)9-12(8-10)23-15(22)18-6-5-17(13(18)19,14(20)21)16(18,3)4/h7-9,13-14H,5-6H2,1-4H3.
What are the key properties of (3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
(3,5-dimethylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 509.08 g/mol, XLogP of 5.89, 3 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-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4504930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).