2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane

C22H46O2 — CID 57040194

IUPAC2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane
SMILESCC(C)(C)CCCOC(C)(C)CCC(C)(C)OCCCC(C)(C)C
InChIInChI=1S/C22H46O2/c1-19(2,3)13-11-17-23-21(7,8)15-16-22(9,10)24-18-12-14-20(4,5)6/h11-18H2,1-10H3
InChIKeyOQDMQFAPRMRPQB-UHFFFAOYSA-N
MW342.61 g/mol
LogP7.01
Rot. Bonds11

About 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane

2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane (PubChem CID 57040194) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane.

Molecular Properties

Compound Name2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane
PubChem CID57040194
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Name2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane
SMILESCC(C)(C)CCCOC(C)(C)CCC(C)(C)OCCCC(C)(C)C
InChIInChI=1S/C22H46O2/c1-19(2,3)13-11-17-23-21(7,8)15-16-22(9,10)24-18-12-14-20(4,5)6/h11-18H2,1-10H3
InChIKeyOQDMQFAPRMRPQB-UHFFFAOYSA-N
XLogP7.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane 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 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane?
The IUPAC name of 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane (CID 57040194) is 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane.
What is the SMILES notation for 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane?
The canonical SMILES for 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane is CC(C)(C)CCCOC(C)(C)CCC(C)(C)OCCCC(C)(C)C.
What is the InChIKey of 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane?
The InChIKey is OQDMQFAPRMRPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-19(2,3)13-11-17-23-21(7,8)15-16-22(9,10)24-18-12-14-20(4,5)6/h11-18H2,1-10H3.
What are the key properties of 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane?
2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane has a molecular weight of 342.61 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4,4-dimethylpentoxy)-2,5-dimethylhexane is sourced from PubChem (CID 57040194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).