ozone;propane-1,2-diol

C3H8O5 — CID 161263116

IUPACozone;propane-1,2-diol
SMILESCC(O)CO.O=[O+][O-]
InChIInChI=1S/C3H8O2.O3/c1-3(5)2-4;1-3-2/h3-5H,2H2,1H3;
InChIKeyVCUZNJLJLUJUOK-UHFFFAOYSA-N
MW124.09 g/mol
LogP-1.76
Rot. Bonds1

About ozone;propane-1,2-diol

ozone;propane-1,2-diol (PubChem CID 161263116) has the molecular formula C3H8O5 and a molecular weight of 124.09 g/mol. Its IUPAC name is ozone;propane-1,2-diol.

Molecular Properties

Compound Nameozone;propane-1,2-diol
PubChem CID161263116
Molecular FormulaC3H8O5
Molecular Weight124.09 g/mol
Exact Mass124.04
IUPAC Nameozone;propane-1,2-diol
SMILESCC(O)CO.O=[O+][O-]
InChIInChI=1S/C3H8O2.O3/c1-3(5)2-4;1-3-2/h3-5H,2H2,1H3;
InChIKeyVCUZNJLJLUJUOK-UHFFFAOYSA-N
XLogP-1.76
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.09
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2-diol
CID 23506506
nitroxyl;propane-1,2-diol
CID 175455323
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
sodium;propane-1,2-diol;nitrate
CID 174898627
sodium;propane-1,2-diol;acetate
CID 88844727
sodium;propane-1,2-diol;nitrite
CID 158616438
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
propane-1,2-diol;trihydrochloride;dihydrofluoride
CID 174772875
CID 158929584
CID 158929584
methanol;propane-1,2-diol;hydrochloride
CID 88632623

Frequently Asked Questions

What is the IUPAC name of ozone;propane-1,2-diol?
The IUPAC name of ozone;propane-1,2-diol (CID 161263116) is ozone;propane-1,2-diol.
What is the SMILES notation for ozone;propane-1,2-diol?
The canonical SMILES for ozone;propane-1,2-diol is CC(O)CO.O=[O+][O-].
What is the InChIKey of ozone;propane-1,2-diol?
The InChIKey is VCUZNJLJLUJUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.O3/c1-3(5)2-4;1-3-2/h3-5H,2H2,1H3;.
What are the key properties of ozone;propane-1,2-diol?
ozone;propane-1,2-diol has a molecular weight of 124.09 g/mol, XLogP of -1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ozone;propane-1,2-diol is sourced from PubChem (CID 161263116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).