1,3-diethoxypropane-1,3-diol

C7H16O4 — CID 5256596

IUPAC1,3-diethoxypropane-1,3-diol
SMILESCCOC(O)CC(O)OCC
InChIInChI=1S/C7H16O4/c1-3-10-6(8)5-7(9)11-4-2/h6-9H,3-5H2,1-2H3
InChIKeyOGJRKSIPFVGDIH-UHFFFAOYSA-N
MW164.20 g/mol
LogP0.09
Rot. Bonds6

About 1,3-diethoxypropane-1,3-diol

1,3-diethoxypropane-1,3-diol (PubChem CID 5256596) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1,3-diethoxypropane-1,3-diol.

Molecular Properties

Compound Name1,3-diethoxypropane-1,3-diol
PubChem CID5256596
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Name1,3-diethoxypropane-1,3-diol
SMILESCCOC(O)CC(O)OCC
InChIInChI=1S/C7H16O4/c1-3-10-6(8)5-7(9)11-4-2/h6-9H,3-5H2,1-2H3
InChIKeyOGJRKSIPFVGDIH-UHFFFAOYSA-N
XLogP0.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.09
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-diethoxypropane-1,3-diol?
The IUPAC name of 1,3-diethoxypropane-1,3-diol (CID 5256596) is 1,3-diethoxypropane-1,3-diol.
What is the SMILES notation for 1,3-diethoxypropane-1,3-diol?
The canonical SMILES for 1,3-diethoxypropane-1,3-diol is CCOC(O)CC(O)OCC.
What is the InChIKey of 1,3-diethoxypropane-1,3-diol?
The InChIKey is OGJRKSIPFVGDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4/c1-3-10-6(8)5-7(9)11-4-2/h6-9H,3-5H2,1-2H3.
What are the key properties of 1,3-diethoxypropane-1,3-diol?
1,3-diethoxypropane-1,3-diol has a molecular weight of 164.20 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxypropane-1,3-diol is sourced from PubChem (CID 5256596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).