9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene

C19H27Br — CID 142500384

IUPAC9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene
SMILESCC1(C)c2cc(Br)cc3c2C(C1(C)C)C(C)(C)C3(C)C
InChIInChI=1S/C19H27Br/c1-16(2)12-9-11(20)10-13-14(12)15(18(16,5)6)19(7,8)17(13,3)4/h9-10,15H,1-8H3
InChIKeyCCGLATZYBXIKAC-UHFFFAOYSA-N
MW335.33 g/mol
LogP6.17
Rot. Bonds

About 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene

9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene (PubChem CID 142500384) has the molecular formula C19H27Br and a molecular weight of 335.33 g/mol. Its IUPAC name is 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene.

Molecular Properties

Compound Name9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene
PubChem CID142500384
Molecular FormulaC19H27Br
Molecular Weight335.33 g/mol
Exact Mass334.13
IUPAC Name9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene
SMILESCC1(C)c2cc(Br)cc3c2C(C1(C)C)C(C)(C)C3(C)C
InChIInChI=1S/C19H27Br/c1-16(2)12-9-11(20)10-13-14(12)15(18(16,5)6)19(7,8)17(13,3)4/h9-10,15H,1-8H3
InChIKeyCCGLATZYBXIKAC-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene?
The IUPAC name of 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene (CID 142500384) is 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene.
What is the SMILES notation for 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene?
The canonical SMILES for 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene is CC1(C)c2cc(Br)cc3c2C(C1(C)C)C(C)(C)C3(C)C.
What is the InChIKey of 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene?
The InChIKey is CCGLATZYBXIKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Br/c1-16(2)12-9-11(20)10-13-14(12)15(18(16,5)6)19(7,8)17(13,3)4/h9-10,15H,1-8H3.
What are the key properties of 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene?
9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene has a molecular weight of 335.33 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2,2,3,3,5,5,6,6-octamethyltricyclo[5.3.1.04,11]undeca-1(10),7(11),8-triene is sourced from PubChem (CID 142500384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).