cumene;2-hydroperoxypropan-2-ol

C12H20O3 — CID 175197526

IUPACcumene;2-hydroperoxypropan-2-ol
SMILESCC(C)(O)OO.CC(C)c1ccccc1
InChIInChI=1S/C9H12.C3H8O3/c1-8(2)9-6-4-3-5-7-9;1-3(2,4)6-5/h3-8H,1-2H3;4-5H,1-2H3
InChIKeyMNCRURZPCDELKM-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.01
Rot. Bonds2

About cumene;2-hydroperoxypropan-2-ol

cumene;2-hydroperoxypropan-2-ol (PubChem CID 175197526) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cumene;2-hydroperoxypropan-2-ol.

Molecular Properties

Compound Namecumene;2-hydroperoxypropan-2-ol
PubChem CID175197526
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecumene;2-hydroperoxypropan-2-ol
SMILESCC(C)(O)OO.CC(C)c1ccccc1
InChIInChI=1S/C9H12.C3H8O3/c1-8(2)9-6-4-3-5-7-9;1-3(2,4)6-5/h3-8H,1-2H3;4-5H,1-2H3
InChIKeyMNCRURZPCDELKM-UHFFFAOYSA-N
XLogP3.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of cumene;2-hydroperoxypropan-2-ol?
The IUPAC name of cumene;2-hydroperoxypropan-2-ol (CID 175197526) is cumene;2-hydroperoxypropan-2-ol.
What is the SMILES notation for cumene;2-hydroperoxypropan-2-ol?
The canonical SMILES for cumene;2-hydroperoxypropan-2-ol is CC(C)(O)OO.CC(C)c1ccccc1.
What is the InChIKey of cumene;2-hydroperoxypropan-2-ol?
The InChIKey is MNCRURZPCDELKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C3H8O3/c1-8(2)9-6-4-3-5-7-9;1-3(2,4)6-5/h3-8H,1-2H3;4-5H,1-2H3.
What are the key properties of cumene;2-hydroperoxypropan-2-ol?
cumene;2-hydroperoxypropan-2-ol has a molecular weight of 212.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-hydroperoxypropan-2-ol is sourced from PubChem (CID 175197526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).