1,1-dimethoxyethanol

C4H10O3 — CID 18413361

IUPAC1,1-dimethoxyethanol
SMILESCOC(C)(O)OC
InChIInChI=1S/C4H10O3/c1-4(5,6-2)7-3/h5H,1-3H3
InChIKeyABFQGXBZQWZNKI-UHFFFAOYSA-N
MW106.12 g/mol
LogP-0.05
Rot. Bonds2

About 1,1-dimethoxyethanol

1,1-dimethoxyethanol (PubChem CID 18413361) has the molecular formula C4H10O3 and a molecular weight of 106.12 g/mol. Its IUPAC name is 1,1-dimethoxyethanol.

Molecular Properties

Compound Name1,1-dimethoxyethanol
PubChem CID18413361
Molecular FormulaC4H10O3
Molecular Weight106.12 g/mol
Exact Mass106.06
IUPAC Name1,1-dimethoxyethanol
SMILESCOC(C)(O)OC
InChIInChI=1S/C4H10O3/c1-4(5,6-2)7-3/h5H,1-3H3
InChIKeyABFQGXBZQWZNKI-UHFFFAOYSA-N
XLogP-0.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1-dimethoxyethanol?
The IUPAC name of 1,1-dimethoxyethanol (CID 18413361) is 1,1-dimethoxyethanol.
What is the SMILES notation for 1,1-dimethoxyethanol?
The canonical SMILES for 1,1-dimethoxyethanol is COC(C)(O)OC.
What is the InChIKey of 1,1-dimethoxyethanol?
The InChIKey is ABFQGXBZQWZNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3/c1-4(5,6-2)7-3/h5H,1-3H3.
What are the key properties of 1,1-dimethoxyethanol?
1,1-dimethoxyethanol has a molecular weight of 106.12 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethanol is sourced from PubChem (CID 18413361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).