propane-1,3-diol

C3H7O2+ — CID 123931782

IUPACpropane-1,3-diol
SMILESOC[CH+]CO
InChIInChI=1S/C3H7O2/c4-2-1-3-5/h1,4-5H,2-3H2/q+1
InChIKeyVUCVOUSBHKKUKL-UHFFFAOYSA-N
MW75.09 g/mol
LogP-0.82
Rot. Bonds2

About propane-1,3-diol

propane-1,3-diol (PubChem CID 123931782) has the molecular formula C3H7O2+ and a molecular weight of 75.09 g/mol. Its IUPAC name is propane-1,3-diol.

Molecular Properties

Compound Namepropane-1,3-diol
PubChem CID123931782
Molecular FormulaC3H7O2+
Molecular Weight75.09 g/mol
Exact Mass75.04
IUPAC Namepropane-1,3-diol
SMILESOC[CH+]CO
InChIInChI=1S/C3H7O2/c4-2-1-3-5/h1,4-5H,2-3H2/q+1
InChIKeyVUCVOUSBHKKUKL-UHFFFAOYSA-N
XLogP-0.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50075.09
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol?
The IUPAC name of propane-1,3-diol (CID 123931782) is propane-1,3-diol.
What is the SMILES notation for propane-1,3-diol?
The canonical SMILES for propane-1,3-diol is OC[CH+]CO.
What is the InChIKey of propane-1,3-diol?
The InChIKey is VUCVOUSBHKKUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O2/c4-2-1-3-5/h1,4-5H,2-3H2/q+1.
What are the key properties of propane-1,3-diol?
propane-1,3-diol has a molecular weight of 75.09 g/mol, XLogP of -0.82, 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 is sourced from PubChem (CID 123931782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).