3-(2,2-diethoxyethoxy)propane-1,2-diol

C9H20O5 — CID 15582204

IUPAC3-(2,2-diethoxyethoxy)propane-1,2-diol
SMILESCCOC(COCC(O)CO)OCC
InChIInChI=1S/C9H20O5/c1-3-13-9(14-4-2)7-12-6-8(11)5-10/h8-11H,3-7H2,1-2H3
InChIKeyNETDTVNWZCSLMI-UHFFFAOYSA-N
MW208.25 g/mol
LogP-0.24
Rot. Bonds9

About 3-(2,2-diethoxyethoxy)propane-1,2-diol

3-(2,2-diethoxyethoxy)propane-1,2-diol (PubChem CID 15582204) has the molecular formula C9H20O5 and a molecular weight of 208.25 g/mol. Its IUPAC name is 3-(2,2-diethoxyethoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,2-diethoxyethoxy)propane-1,2-diol
PubChem CID15582204
Molecular FormulaC9H20O5
Molecular Weight208.25 g/mol
Exact Mass208.13
IUPAC Name3-(2,2-diethoxyethoxy)propane-1,2-diol
SMILESCCOC(COCC(O)CO)OCC
InChIInChI=1S/C9H20O5/c1-3-13-9(14-4-2)7-12-6-8(11)5-10/h8-11H,3-7H2,1-2H3
InChIKeyNETDTVNWZCSLMI-UHFFFAOYSA-N
XLogP-0.24
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(2,2-diethoxyethoxy)propane-1,2-diol?
The IUPAC name of 3-(2,2-diethoxyethoxy)propane-1,2-diol (CID 15582204) is 3-(2,2-diethoxyethoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2,2-diethoxyethoxy)propane-1,2-diol?
The canonical SMILES for 3-(2,2-diethoxyethoxy)propane-1,2-diol is CCOC(COCC(O)CO)OCC.
What is the InChIKey of 3-(2,2-diethoxyethoxy)propane-1,2-diol?
The InChIKey is NETDTVNWZCSLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5/c1-3-13-9(14-4-2)7-12-6-8(11)5-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 3-(2,2-diethoxyethoxy)propane-1,2-diol?
3-(2,2-diethoxyethoxy)propane-1,2-diol has a molecular weight of 208.25 g/mol, XLogP of -0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethoxy)propane-1,2-diol is sourced from PubChem (CID 15582204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).