sodium propane-1,1-diol

C3H7NaO2 — CID 174311300

IUPACsodium propane-1,1-diol
SMILES[CH2-]CC(O)O.[Na+]
InChIInChI=1S/C3H7O2.Na/c1-2-3(4)5;/h3-5H,1-2H2;/q-1;+1
InChIKeyBWEYGTVDPYRMQI-UHFFFAOYSA-N
MW98.08 g/mol
LogP-3.47
Rot. Bonds1

About sodium propane-1,1-diol

sodium propane-1,1-diol (PubChem CID 174311300) has the molecular formula C3H7NaO2 and a molecular weight of 98.08 g/mol. Its IUPAC name is sodium propane-1,1-diol.

Molecular Properties

Compound Namesodium propane-1,1-diol
PubChem CID174311300
Molecular FormulaC3H7NaO2
Molecular Weight98.08 g/mol
Exact Mass98.03
IUPAC Namesodium propane-1,1-diol
SMILES[CH2-]CC(O)O.[Na+]
InChIInChI=1S/C3H7O2.Na/c1-2-3(4)5;/h3-5H,1-2H2;/q-1;+1
InChIKeyBWEYGTVDPYRMQI-UHFFFAOYSA-N
XLogP-3.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.08
LogP ≤ 5-3.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium propane-1,1-diol?
The IUPAC name of sodium propane-1,1-diol (CID 174311300) is sodium propane-1,1-diol.
What is the SMILES notation for sodium propane-1,1-diol?
The canonical SMILES for sodium propane-1,1-diol is [CH2-]CC(O)O.[Na+].
What is the InChIKey of sodium propane-1,1-diol?
The InChIKey is BWEYGTVDPYRMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O2.Na/c1-2-3(4)5;/h3-5H,1-2H2;/q-1;+1.
What are the key properties of sodium propane-1,1-diol?
sodium propane-1,1-diol has a molecular weight of 98.08 g/mol, XLogP of -3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propane-1,1-diol is sourced from PubChem (CID 174311300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).