1-(2-phenylpropan-2-ylperoxy)pentan-2-ol

C14H22O3 — CID 159732482

IUPAC1-(2-phenylpropan-2-ylperoxy)pentan-2-ol
SMILESCCCC(O)COOC(C)(C)c1ccccc1
InChIInChI=1S/C14H22O3/c1-4-8-13(15)11-16-17-14(2,3)12-9-6-5-7-10-12/h5-7,9-10,13,15H,4,8,11H2,1-3H3
InChIKeyNBKCXECYMRXPKN-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.03
Rot. Bonds7

About 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol

1-(2-phenylpropan-2-ylperoxy)pentan-2-ol (PubChem CID 159732482) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol.

Molecular Properties

Compound Name1-(2-phenylpropan-2-ylperoxy)pentan-2-ol
PubChem CID159732482
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-(2-phenylpropan-2-ylperoxy)pentan-2-ol
SMILESCCCC(O)COOC(C)(C)c1ccccc1
InChIInChI=1S/C14H22O3/c1-4-8-13(15)11-16-17-14(2,3)12-9-6-5-7-10-12/h5-7,9-10,13,15H,4,8,11H2,1-3H3
InChIKeyNBKCXECYMRXPKN-UHFFFAOYSA-N
XLogP3.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol 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-(2,2-dimethylhexan-3-ylperoxy)propan-2-ylbenzene
CID 155094998
2-ethylperoxypropan-2-ylbenzene
CID 14923166
2-(2-phenylpropan-2-ylperoxy)ethanol
CID 13111058
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538
1-trityloxyoctadecan-2-ol
CID 10436974
(7R)-7-(2-phenylpropan-2-ylperoxy)decan-5-one
CID 135054296
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
2-but-2-enylperoxypropan-2-ylbenzene
CID 57128435
(2-phenyl-3-propylhexan-2-yl)benzene
CID 139749619
2-hydroxypentyl 2-phenylpropanoate
CID 168936674
1-(3-phenylpropoxy)pentan-2-ol
CID 62042803

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol?
The IUPAC name of 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol (CID 159732482) is 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol.
What is the SMILES notation for 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol?
The canonical SMILES for 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol is CCCC(O)COOC(C)(C)c1ccccc1.
What is the InChIKey of 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol?
The InChIKey is NBKCXECYMRXPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-8-13(15)11-16-17-14(2,3)12-9-6-5-7-10-12/h5-7,9-10,13,15H,4,8,11H2,1-3H3.
What are the key properties of 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol?
1-(2-phenylpropan-2-ylperoxy)pentan-2-ol has a molecular weight of 238.33 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpropan-2-ylperoxy)pentan-2-ol is sourced from PubChem (CID 159732482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).