2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane

C12H28O4 — CID 143646942

IUPAC2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane
SMILESCC(C)CC(C)(O)OOC(C)(C)O.CCC
InChIInChI=1S/C9H20O4.C3H8/c1-7(2)6-9(5,11)13-12-8(3,4)10;1-3-2/h7,10-11H,6H2,1-5H3;3H2,1-2H3
InChIKeyIQRNGYWFGWDKGE-UHFFFAOYSA-N
MW236.35 g/mol
LogP2.83
Rot. Bonds5

About 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane

2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane (PubChem CID 143646942) has the molecular formula C12H28O4 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane
PubChem CID143646942
Molecular FormulaC12H28O4
Molecular Weight236.35 g/mol
Exact Mass236.20
IUPAC Name2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane
SMILESCC(C)CC(C)(O)OOC(C)(C)O.CCC
InChIInChI=1S/C9H20O4.C3H8/c1-7(2)6-9(5,11)13-12-8(3,4)10;1-3-2/h7,10-11H,6H2,1-5H3;3H2,1-2H3
InChIKeyIQRNGYWFGWDKGE-UHFFFAOYSA-N
XLogP2.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane 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-hydroperoxy-4-methylpentan-2-ol
CID 71403979
(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 139926955
1,1-dimethoxy-3-methylbutan-1-ol
CID 11435025
(E)-1-ethoxy-2,4,7,9-tetramethyldec-5-ene-4,7-diol
CID 170562371
5-(5-hydroxy-3-methylheptan-3-yl)peroxy-5-methylheptan-3-ol
CID 54376385
2-hydroperoxy-2-(2-hydroperoxy-3,3,5-trimethylhexan-2-yl)peroxy-3,3,5-trimethylhexane
CID 54454079
3-methyl-3-(3-methylpentan-3-ylperoxy)pentane
CID 19875132
6-ethyl-2-methyl-4-(2-methylpropyl)octan-4-ol
CID 114865537
2,6-dimethyl-4,4-bis(2-methylpropyl)heptane-2,6-diol
CID 15152905
3-amino-5-methylhexan-3-ol
CID 19828897
1,1-difluoro-2,4-dimethylpentan-2-ol
CID 80605708
3-tert-butyl-3,5-dimethylhexane-2,2-diol
CID 89484377

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane?
The IUPAC name of 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane (CID 143646942) is 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane.
What is the SMILES notation for 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane?
The canonical SMILES for 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane is CC(C)CC(C)(O)OOC(C)(C)O.CCC.
What is the InChIKey of 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane?
The InChIKey is IQRNGYWFGWDKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.C3H8/c1-7(2)6-9(5,11)13-12-8(3,4)10;1-3-2/h7,10-11H,6H2,1-5H3;3H2,1-2H3.
What are the key properties of 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane?
2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane has a molecular weight of 236.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-ylperoxy)-4-methylpentan-2-ol;propane is sourced from PubChem (CID 143646942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).