propane-1,2-diol

C3H8O2 — CID 1030

💊View drug profile → propylene glycol
IUPACpropane-1,2-diol
SMILESCC(O)CO
InChIInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
InChIKeyDNIAPMSPPWPWGF-UHFFFAOYSA-N
MW76.10 g/mol
LogP-0.64
Rot. Bonds1

About propane-1,2-diol

propane-1,2-diol (PubChem CID 1030) has the molecular formula C3H8O2 and a molecular weight of 76.10 g/mol. Its IUPAC name is propane-1,2-diol.

Molecular Properties

Compound Namepropane-1,2-diol
PubChem CID1030
Molecular FormulaC3H8O2
Molecular Weight76.10 g/mol
Exact Mass76.05
IUPAC Namepropane-1,2-diol
SMILESCC(O)CO
InChIInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
InChIKeyDNIAPMSPPWPWGF-UHFFFAOYSA-N
XLogP-0.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.10
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Glycerol
CID 753
2,3-Butanediol
CID 262
1,2-Butanediol
CID 11429
2-Methoxy-1-propanol
CID 14846
(S)-propane-1,2-diol
CID 439846
Meso-2,3-Butanediol
CID 220010
R-(-)-1,2-Propanediol
CID 259994
(2R,3R)-Butanediol
CID 225936
(+)-2,3-Butanediol
CID 439888
2,3-Pentanediol
CID 123505
1,2,3-Butanetriol
CID 20497
1-Deoxy-L-erythritol
CID 12241264

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol?
The IUPAC name of propane-1,2-diol (CID 1030) is propane-1,2-diol.
What is the SMILES notation for propane-1,2-diol?
The canonical SMILES for propane-1,2-diol is CC(O)CO.
What is the InChIKey of propane-1,2-diol?
The InChIKey is DNIAPMSPPWPWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol?
propane-1,2-diol has a molecular weight of 76.10 g/mol, XLogP of -0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol is sourced from PubChem (CID 1030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).