4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol

C14H30O3 — CID 87824096

IUPAC4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
SMILESCCCCCC(C)(C)OOC(C)(C)CC(C)O
InChIInChI=1S/C14H30O3/c1-7-8-9-10-13(3,4)16-17-14(5,6)11-12(2)15/h12,15H,7-11H2,1-6H3
InChIKeyYRXJVWNPKJJGID-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.84
Rot. Bonds9

About 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol

4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol (PubChem CID 87824096) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol.

Molecular Properties

Compound Name4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
PubChem CID87824096
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol
SMILESCCCCCC(C)(C)OOC(C)(C)CC(C)O
InChIInChI=1S/C14H30O3/c1-7-8-9-10-13(3,4)16-17-14(5,6)11-12(2)15/h12,15H,7-11H2,1-6H3
InChIKeyYRXJVWNPKJJGID-UHFFFAOYSA-N
XLogP3.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylperoxy-2-methylheptane
CID 21475586
4-[2-(4-hydroxy-2-methylpentan-2-yl)peroxypropan-2-ylperoxy]-4-methylpentan-2-ol
CID 139945230
4,4-dimethyldecan-2-ol
CID 19931322
butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710
2-hydroperoxy-2-methyltridecane
CID 140639786
2-hydroperoxy-2-methylnonane
CID 15188455
2-methylnonan-2-yl dihydrogen phosphite
CID 23352949
2-methoxyperoxy-2-methyldecane
CID 90108223
2-methoxyperoxy-2-methylnonane
CID 90108222
3,3-dimethyldecan-2-ol
CID 87975868
3,3-dimethylnonan-2-ol
CID 19931299
3-methyl-3-propyloctan-2-ol
CID 20501793

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol?
The IUPAC name of 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol (CID 87824096) is 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol.
What is the SMILES notation for 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol?
The canonical SMILES for 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol is CCCCCC(C)(C)OOC(C)(C)CC(C)O.
What is the InChIKey of 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol?
The InChIKey is YRXJVWNPKJJGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-7-8-9-10-13(3,4)16-17-14(5,6)11-12(2)15/h12,15H,7-11H2,1-6H3.
What are the key properties of 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol?
4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol has a molecular weight of 246.39 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2-methylheptan-2-ylperoxy)pentan-2-ol is sourced from PubChem (CID 87824096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).