propane-1,3-diol

C3H8O2 — CID 10442

IUPACpropane-1,3-diol
SMILESOCCCO
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyYPFDHNVEDLHUCE-UHFFFAOYSA-N
MW76.10 g/mol
LogP-0.64
Rot. Bonds2

About propane-1,3-diol

propane-1,3-diol (PubChem CID 10442) has the molecular formula C3H8O2 and a molecular weight of 76.10 g/mol. Its IUPAC name is propane-1,3-diol.

Molecular Properties

Compound Namepropane-1,3-diol
PubChem CID10442
Molecular FormulaC3H8O2
Molecular Weight76.10 g/mol
Exact Mass76.05
IUPAC Namepropane-1,3-diol
SMILESOCCCO
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyYPFDHNVEDLHUCE-UHFFFAOYSA-N
XLogP-0.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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

3-Methoxy-1-propanol
CID 74116
3,3'-Dihydroxydipropyl ether
CID 32857
Trimethylolmethane
CID 78432
2-Fluoro-1,3-propanediol
CID 67986
3-(Aminooxy)propan-1-ol
CID 12770639
(~13~C_3_)Propane-1,3-diol
CID 71309239
Propane-1,1,1,3-tetrol
CID 20476267
1,1,3-Propanetriol
CID 11392857
1,2-Ethane-(2H4)diol
CID 12201648
Propane-1,3-diol, sodium salt
CID 23678824
3-(3-Hydroxypropylditellanyl)propan-1-ol
CID 10872417
3-(3-Hydroxypropyltellanyl)propan-1-ol
CID 11593963

Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol?
The IUPAC name of propane-1,3-diol (CID 10442) is propane-1,3-diol.
What is the SMILES notation for propane-1,3-diol?
The canonical SMILES for propane-1,3-diol is OCCCO.
What is the InChIKey of propane-1,3-diol?
The InChIKey is YPFDHNVEDLHUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2.
What are the key properties of propane-1,3-diol?
propane-1,3-diol has a molecular weight of 76.10 g/mol, XLogP of -0.64, 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 10442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).