2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane

C31H64O6 — CID 141155229

IUPAC2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane
SMILESCCCCCCOOC(OCCC(C)C)(OCC(C)(C)C)C(CC(C)C)(OCCCC)OCCCCC
InChIInChI=1S/C31H64O6/c1-11-14-17-19-23-36-37-31(34-24-20-27(4)5,35-26-29(8,9)10)30(25-28(6)7,32-21-16-13-3)33-22-18-15-12-2/h27-28H,11-26H2,1-10H3
InChIKeyXPNZGGNNBNSBLD-UHFFFAOYSA-N
MW532.85 g/mol
LogP9.06
Rot. Bonds25

About 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane

2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane (PubChem CID 141155229) has the molecular formula C31H64O6 and a molecular weight of 532.85 g/mol. Its IUPAC name is 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane.

Molecular Properties

Compound Name2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane
PubChem CID141155229
Molecular FormulaC31H64O6
Molecular Weight532.85 g/mol
Exact Mass532.47
IUPAC Name2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane
SMILESCCCCCCOOC(OCCC(C)C)(OCC(C)(C)C)C(CC(C)C)(OCCCC)OCCCCC
InChIInChI=1S/C31H64O6/c1-11-14-17-19-23-36-37-31(34-24-20-27(4)5,35-26-29(8,9)10)30(25-28(6)7,32-21-16-13-3)33-22-18-15-12-2/h27-28H,11-26H2,1-10H3
InChIKeyXPNZGGNNBNSBLD-UHFFFAOYSA-N
XLogP9.06
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane with MolForge

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

Launch Full Analysis

Related Compounds

2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane
CID 172745230
1-(3-methylbutylperoxy)hexane
CID 87872309
pentacontane;2,2,4-trimethylpentane
CID 174882537
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673
2,8-dimethyl-2-octoxynonan-4-amine
CID 167249393
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
1-[2-(2,2-dimethylpropoxy)ethoxy]hexadecane
CID 175012315
2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate
CID 172861390
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
2,2-dimethyl-1-(3-methylbutoxy)-1-pentylperoxypropane
CID 150071056
1-(2,3-dimethylbutan-2-yloxy)decane
CID 172756117
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane?
The IUPAC name of 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane (CID 141155229) is 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane.
What is the SMILES notation for 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane?
The canonical SMILES for 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane is CCCCCCOOC(OCCC(C)C)(OCC(C)(C)C)C(CC(C)C)(OCCCC)OCCCCC.
What is the InChIKey of 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane?
The InChIKey is XPNZGGNNBNSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O6/c1-11-14-17-19-23-36-37-31(34-24-20-27(4)5,35-26-29(8,9)10)30(25-28(6)7,32-21-16-13-3)33-22-18-15-12-2/h27-28H,11-26H2,1-10H3.
What are the key properties of 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane?
2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane has a molecular weight of 532.85 g/mol, XLogP of 9.06, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-(2,2-dimethylpropoxy)-1-hexylperoxy-4-methyl-1-(3-methylbutoxy)-2-pentoxypentane is sourced from PubChem (CID 141155229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).