3-(2-hydroperoxypropan-2-yl)phenol

C9H12O3 — CID 14576497

IUPAC3-(2-hydroperoxypropan-2-yl)phenol
SMILESCC(C)(OO)c1cccc(O)c1
InChIInChI=1S/C9H12O3/c1-9(2,12-11)7-4-3-5-8(10)6-7/h3-6,10-11H,1-2H3
InChIKeyKSZYLMVLWCUBOA-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.12
Rot. Bonds2

About 3-(2-hydroperoxypropan-2-yl)phenol

3-(2-hydroperoxypropan-2-yl)phenol (PubChem CID 14576497) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(2-hydroperoxypropan-2-yl)phenol.

Molecular Properties

Compound Name3-(2-hydroperoxypropan-2-yl)phenol
PubChem CID14576497
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(2-hydroperoxypropan-2-yl)phenol
SMILESCC(C)(OO)c1cccc(O)c1
InChIInChI=1S/C9H12O3/c1-9(2,12-11)7-4-3-5-8(10)6-7/h3-6,10-11H,1-2H3
InChIKeyKSZYLMVLWCUBOA-UHFFFAOYSA-N
XLogP2.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1,1-bis(3-hydroxyphenyl)ethyl]phenol
CID 20564680
2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264
3-(1,1-difluoro-2-methylpropan-2-yl)phenol
CID 105442000
3-(2-phenylpropan-2-yloxy)phenol
CID 54130894
3-(4-amino-2,3,3-trifluorobutan-2-yl)phenol
CID 105473540
3-(2-amino-1,1-difluoro-2-methylpropyl)phenol
CID 105453347
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
2-fluoro-2-(3-hydroxyphenyl)propanal
CID 105433688
2-acetamido-2-(3-hydroxyphenyl)propanoic acid
CID 63702146
3-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]phenol
CID 145284163
3-(2-methyl-1-methylsulfonylpropan-2-yl)phenol
CID 115036820
3-aminophenol;3-tert-butylphenol;formaldehyde
CID 67925508

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroperoxypropan-2-yl)phenol?
The IUPAC name of 3-(2-hydroperoxypropan-2-yl)phenol (CID 14576497) is 3-(2-hydroperoxypropan-2-yl)phenol.
What is the SMILES notation for 3-(2-hydroperoxypropan-2-yl)phenol?
The canonical SMILES for 3-(2-hydroperoxypropan-2-yl)phenol is CC(C)(OO)c1cccc(O)c1.
What is the InChIKey of 3-(2-hydroperoxypropan-2-yl)phenol?
The InChIKey is KSZYLMVLWCUBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2,12-11)7-4-3-5-8(10)6-7/h3-6,10-11H,1-2H3.
What are the key properties of 3-(2-hydroperoxypropan-2-yl)phenol?
3-(2-hydroperoxypropan-2-yl)phenol has a molecular weight of 168.19 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroperoxypropan-2-yl)phenol is sourced from PubChem (CID 14576497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).