3-phenylperoxypropane-1,2-diol

C9H12O4 — CID 175055496

IUPAC3-phenylperoxypropane-1,2-diol
SMILESOCC(O)COOc1ccccc1
InChIInChI=1S/C9H12O4/c10-6-8(11)7-12-13-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChIKeyDOLBTGIMALIBRA-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.35
Rot. Bonds5

About 3-phenylperoxypropane-1,2-diol

3-phenylperoxypropane-1,2-diol (PubChem CID 175055496) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-phenylperoxypropane-1,2-diol.

Molecular Properties

Compound Name3-phenylperoxypropane-1,2-diol
PubChem CID175055496
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-phenylperoxypropane-1,2-diol
SMILESOCC(O)COOc1ccccc1
InChIInChI=1S/C9H12O4/c10-6-8(11)7-12-13-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChIKeyDOLBTGIMALIBRA-UHFFFAOYSA-N
XLogP0.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
actinium;3-phenoxypropane-1,2-diol
CID 22981458
ethane;2-methylpropane;tris(3-phenoxypropane-1,2-diol);propane
CID 162110653
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
4-phenoxy-2-phenylbutane-1,3-diol
CID 57253485
3-(2,3-dihydroxypropylperoxy)propane-1,2-diol;1-phenylpiperidine
CID 175305150
(2R)-3-(3-phenylmethoxyphenoxy)propane-1,2-diol
CID 129362160
3-(1-phenylpropoxy)propane-1,2-diol
CID 134964704
CID 172760983
CID 172760983
3-[3-(N-phenylanilino)phenoxy]propane-1,2-diol
CID 59739427
anisole;ethane;methane;bis(3-phenoxypropane-1,2-diol);propane;yttrium
CID 159417970

Frequently Asked Questions

What is the IUPAC name of 3-phenylperoxypropane-1,2-diol?
The IUPAC name of 3-phenylperoxypropane-1,2-diol (CID 175055496) is 3-phenylperoxypropane-1,2-diol.
What is the SMILES notation for 3-phenylperoxypropane-1,2-diol?
The canonical SMILES for 3-phenylperoxypropane-1,2-diol is OCC(O)COOc1ccccc1.
What is the InChIKey of 3-phenylperoxypropane-1,2-diol?
The InChIKey is DOLBTGIMALIBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-6-8(11)7-12-13-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2.
What are the key properties of 3-phenylperoxypropane-1,2-diol?
3-phenylperoxypropane-1,2-diol has a molecular weight of 184.19 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylperoxypropane-1,2-diol is sourced from PubChem (CID 175055496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).