molecular iodine;propane-1,1-diol

C3H8I2O2 — CID 141479363

IUPACmolecular iodine;propane-1,1-diol
SMILESCCC(O)O.II
InChIInChI=1S/C3H8O2.I2/c1-2-3(4)5;1-2/h3-5H,2H2,1H3;
InChIKeyKCARQYXGQTZTGK-UHFFFAOYSA-N
MW329.90 g/mol
LogP1.48
Rot. Bonds1

About molecular iodine;propane-1,1-diol

molecular iodine;propane-1,1-diol (PubChem CID 141479363) has the molecular formula C3H8I2O2 and a molecular weight of 329.90 g/mol. Its IUPAC name is molecular iodine;propane-1,1-diol.

Molecular Properties

Compound Namemolecular iodine;propane-1,1-diol
PubChem CID141479363
Molecular FormulaC3H8I2O2
Molecular Weight329.90 g/mol
Exact Mass329.86
IUPAC Namemolecular iodine;propane-1,1-diol
SMILESCCC(O)O.II
InChIInChI=1S/C3H8O2.I2/c1-2-3(4)5;1-2/h3-5H,2H2,1H3;
InChIKeyKCARQYXGQTZTGK-UHFFFAOYSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.90
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of molecular iodine;propane-1,1-diol?
The IUPAC name of molecular iodine;propane-1,1-diol (CID 141479363) is molecular iodine;propane-1,1-diol.
What is the SMILES notation for molecular iodine;propane-1,1-diol?
The canonical SMILES for molecular iodine;propane-1,1-diol is CCC(O)O.II.
What is the InChIKey of molecular iodine;propane-1,1-diol?
The InChIKey is KCARQYXGQTZTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.I2/c1-2-3(4)5;1-2/h3-5H,2H2,1H3;.
What are the key properties of molecular iodine;propane-1,1-diol?
molecular iodine;propane-1,1-diol has a molecular weight of 329.90 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;propane-1,1-diol is sourced from PubChem (CID 141479363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).