4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene

C12H23Br — CID 20588997

IUPAC4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene
SMILESC=CCC(C)(C(C)(C)C)C(C)(C)Br
InChIInChI=1S/C12H23Br/c1-8-9-12(7,10(2,3)4)11(5,6)13/h8H,1,9H2,2-7H3
InChIKeyKQJZPIVFCLICCV-UHFFFAOYSA-N
MW247.22 g/mol
LogP4.79
Rot. Bonds3

About 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene

4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene (PubChem CID 20588997) has the molecular formula C12H23Br and a molecular weight of 247.22 g/mol. Its IUPAC name is 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene.

Molecular Properties

Compound Name4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene
PubChem CID20588997
Molecular FormulaC12H23Br
Molecular Weight247.22 g/mol
Exact Mass246.10
IUPAC Name4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene
SMILESC=CCC(C)(C(C)(C)C)C(C)(C)Br
InChIInChI=1S/C12H23Br/c1-8-9-12(7,10(2,3)4)11(5,6)13/h8H,1,9H2,2-7H3
InChIKeyKQJZPIVFCLICCV-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene?
The IUPAC name of 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene (CID 20588997) is 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene.
What is the SMILES notation for 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene?
The canonical SMILES for 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene is C=CCC(C)(C(C)(C)C)C(C)(C)Br.
What is the InChIKey of 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene?
The InChIKey is KQJZPIVFCLICCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Br/c1-8-9-12(7,10(2,3)4)11(5,6)13/h8H,1,9H2,2-7H3.
What are the key properties of 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene?
4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene has a molecular weight of 247.22 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromopropan-2-yl)-4,5,5-trimethylhex-1-ene is sourced from PubChem (CID 20588997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).