4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane

C30H60Br2O3 — CID 58734101

IUPAC4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane
SMILESCC(C)(C)CC(CBr)(COCCOCCOCC(CBr)(CC(C)(C)C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C30H60Br2O3/c1-25(2,3)17-29(21-31,18-26(4,5)6)23-34-15-13-33-14-16-35-24-30(22-32,19-27(7,8)9)20-28(10,11)12/h13-24H2,1-12H3
InChIKeyLMDFJEVAGKIPDO-UHFFFAOYSA-N
MW628.62 g/mol
LogP9.54
Rot. Bonds16

About 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane

4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane (PubChem CID 58734101) has the molecular formula C30H60Br2O3 and a molecular weight of 628.62 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane
PubChem CID58734101
Molecular FormulaC30H60Br2O3
Molecular Weight628.62 g/mol
Exact Mass626.29
IUPAC Name4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane
SMILESCC(C)(C)CC(CBr)(COCCOCCOCC(CBr)(CC(C)(C)C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C30H60Br2O3/c1-25(2,3)17-29(21-31,18-26(4,5)6)23-34-15-13-33-14-16-35-24-30(22-32,19-27(7,8)9)20-28(10,11)12/h13-24H2,1-12H3
InChIKeyLMDFJEVAGKIPDO-UHFFFAOYSA-N
XLogP9.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.62
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane 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-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane?
The IUPAC name of 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane (CID 58734101) is 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane.
What is the SMILES notation for 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane?
The canonical SMILES for 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane is CC(C)(C)CC(CBr)(COCCOCCOCC(CBr)(CC(C)(C)C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane?
The InChIKey is LMDFJEVAGKIPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60Br2O3/c1-25(2,3)17-29(21-31,18-26(4,5)6)23-34-15-13-33-14-16-35-24-30(22-32,19-27(7,8)9)20-28(10,11)12/h13-24H2,1-12H3.
What are the key properties of 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane?
4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane has a molecular weight of 628.62 g/mol, XLogP of 9.54, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[2-[2-[2-(bromomethyl)-2-(2,2-dimethylpropyl)-4,4-dimethylpentoxy]ethoxy]ethoxymethyl]-2,2,6,6-tetramethylheptane is sourced from PubChem (CID 58734101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).