propane-1,3-diol;hydrochloride

C3H9ClO2 — CID 22174387

IUPACpropane-1,3-diol;hydrochloride
SMILESCl.OCCCO
InChIInChI=1S/C3H8O2.ClH/c4-2-1-3-5;/h4-5H,1-3H2;1H
InChIKeyRVYNIIJBIAINNT-UHFFFAOYSA-N
MW112.56 g/mol
LogP-0.22
Rot. Bonds2

About propane-1,3-diol;hydrochloride

propane-1,3-diol;hydrochloride (PubChem CID 22174387) has the molecular formula C3H9ClO2 and a molecular weight of 112.56 g/mol. Its IUPAC name is propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Namepropane-1,3-diol;hydrochloride
PubChem CID22174387
Molecular FormulaC3H9ClO2
Molecular Weight112.56 g/mol
Exact Mass112.03
IUPAC Namepropane-1,3-diol;hydrochloride
SMILESCl.OCCCO
InChIInChI=1S/C3H8O2.ClH/c4-2-1-3-5;/h4-5H,1-3H2;1H
InChIKeyRVYNIIJBIAINNT-UHFFFAOYSA-N
XLogP-0.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.56
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol;hydrochloride?
The IUPAC name of propane-1,3-diol;hydrochloride (CID 22174387) is propane-1,3-diol;hydrochloride.
What is the SMILES notation for propane-1,3-diol;hydrochloride?
The canonical SMILES for propane-1,3-diol;hydrochloride is Cl.OCCCO.
What is the InChIKey of propane-1,3-diol;hydrochloride?
The InChIKey is RVYNIIJBIAINNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.ClH/c4-2-1-3-5;/h4-5H,1-3H2;1H.
What are the key properties of propane-1,3-diol;hydrochloride?
propane-1,3-diol;hydrochloride has a molecular weight of 112.56 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diol;hydrochloride is sourced from PubChem (CID 22174387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).