1,3-dimethoxypropane-1,3-diol

C5H12O4 — CID 5237025

IUPAC1,3-dimethoxypropane-1,3-diol
SMILESCOC(O)CC(O)OC
InChIInChI=1S/C5H12O4/c1-8-4(6)3-5(7)9-2/h4-7H,3H2,1-2H3
InChIKeyDQZWPTZLLKQBNI-UHFFFAOYSA-N
MW136.15 g/mol
LogP-0.69
Rot. Bonds4

About 1,3-dimethoxypropane-1,3-diol

1,3-dimethoxypropane-1,3-diol (PubChem CID 5237025) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol
PubChem CID5237025
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name1,3-dimethoxypropane-1,3-diol
SMILESCOC(O)CC(O)OC
InChIInChI=1S/C5H12O4/c1-8-4(6)3-5(7)9-2/h4-7H,3H2,1-2H3
InChIKeyDQZWPTZLLKQBNI-UHFFFAOYSA-N
XLogP-0.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol (CID 5237025) is 1,3-dimethoxypropane-1,3-diol.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol is COC(O)CC(O)OC.
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol?
The InChIKey is DQZWPTZLLKQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c1-8-4(6)3-5(7)9-2/h4-7H,3H2,1-2H3.
What are the key properties of 1,3-dimethoxypropane-1,3-diol?
1,3-dimethoxypropane-1,3-diol has a molecular weight of 136.15 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol is sourced from PubChem (CID 5237025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).