4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol

C19H40O5 — CID 139970495

IUPAC4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol
SMILESCC(C)CC(O)COOC(C)(CC(C)C)OOC(C)(C)C(C)(C)C
InChIInChI=1S/C19H40O5/c1-14(2)11-16(20)13-21-23-19(10,12-15(3)4)24-22-18(8,9)17(5,6)7/h14-16,20H,11-13H2,1-10H3
InChIKeySLLUFAUFFMKHIJ-UHFFFAOYSA-N
MW348.52 g/mol
LogP4.88
Rot. Bonds11

About 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol

4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol (PubChem CID 139970495) has the molecular formula C19H40O5 and a molecular weight of 348.52 g/mol. Its IUPAC name is 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol.

Molecular Properties

Compound Name4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol
PubChem CID139970495
Molecular FormulaC19H40O5
Molecular Weight348.52 g/mol
Exact Mass348.29
IUPAC Name4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol
SMILESCC(C)CC(O)COOC(C)(CC(C)C)OOC(C)(C)C(C)(C)C
InChIInChI=1S/C19H40O5/c1-14(2)11-16(20)13-21-23-19(10,12-15(3)4)24-22-18(8,9)17(5,6)7/h14-16,20H,11-13H2,1-10H3
InChIKeySLLUFAUFFMKHIJ-UHFFFAOYSA-N
XLogP4.88
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-[2-(2,3,3-trimethylbutan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol
CID 139970447
2,2-bis(2,3-dimethylbutan-2-ylperoxy)-4-methylpentane
CID 139945246
(2-hydroxy-4-methylpentyl) 2,4-dimethyl-2-propan-2-ylpentanoate
CID 167328919
5-amino-5-(2-hydroxy-4-methylpentoxy)hexan-3-ol
CID 155443640
5-(5-hydroxy-3-methylheptan-3-yl)peroxy-5-methylheptan-3-ol
CID 54376385
1-[2-(2,4,4-trimethylpentan-2-ylperoxy)butan-2-ylperoxy]butan-2-ol
CID 139970467
(4R,6R)-2,8-dimethylnonane-4,6-diol
CID 15640449
(2S)-1-chloro-4-methylpentan-2-ol
CID 641049
2,6-dimethylheptan-4-ol;methane;2-methyl-1-(2-methylpropoxy)propane
CID 158712892
(4S)-4-amino-3-tert-butyl-2,2,6-trimethylheptan-3-ol
CID 54045200
ethyl 3,3-bis(2-methylpropylperoxy)butanoate
CID 87429052
(2S)-1-(tert-butylamino)-4-methylpentan-2-ol
CID 2056246

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol?
The IUPAC name of 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol (CID 139970495) is 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol.
What is the SMILES notation for 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol?
The canonical SMILES for 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol is CC(C)CC(O)COOC(C)(CC(C)C)OOC(C)(C)C(C)(C)C.
What is the InChIKey of 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol?
The InChIKey is SLLUFAUFFMKHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O5/c1-14(2)11-16(20)13-21-23-19(10,12-15(3)4)24-22-18(8,9)17(5,6)7/h14-16,20H,11-13H2,1-10H3.
What are the key properties of 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol?
4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol has a molecular weight of 348.52 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-methyl-2-(2,3,3-trimethylbutan-2-ylperoxy)pentan-2-yl]peroxypentan-2-ol is sourced from PubChem (CID 139970495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).