2,2,2-trimethoxyethanol

C5H12O4 — CID 21183450

IUPAC2,2,2-trimethoxyethanol
SMILESCOC(CO)(OC)OC
InChIInChI=1S/C5H12O4/c1-7-5(4-6,8-2)9-3/h6H,4H2,1-3H3
InChIKeyJPXZFDTWGWAOPF-UHFFFAOYSA-N
MW136.15 g/mol
LogP-0.43
Rot. Bonds4

About 2,2,2-trimethoxyethanol

2,2,2-trimethoxyethanol (PubChem CID 21183450) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 2,2,2-trimethoxyethanol.

Molecular Properties

Compound Name2,2,2-trimethoxyethanol
PubChem CID21183450
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name2,2,2-trimethoxyethanol
SMILESCOC(CO)(OC)OC
InChIInChI=1S/C5H12O4/c1-7-5(4-6,8-2)9-3/h6H,4H2,1-3H3
InChIKeyJPXZFDTWGWAOPF-UHFFFAOYSA-N
XLogP-0.43
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
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 2,2,2-trimethoxyethanol?
The IUPAC name of 2,2,2-trimethoxyethanol (CID 21183450) is 2,2,2-trimethoxyethanol.
What is the SMILES notation for 2,2,2-trimethoxyethanol?
The canonical SMILES for 2,2,2-trimethoxyethanol is COC(CO)(OC)OC.
What is the InChIKey of 2,2,2-trimethoxyethanol?
The InChIKey is JPXZFDTWGWAOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c1-7-5(4-6,8-2)9-3/h6H,4H2,1-3H3.
What are the key properties of 2,2,2-trimethoxyethanol?
2,2,2-trimethoxyethanol has a molecular weight of 136.15 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trimethoxyethanol is sourced from PubChem (CID 21183450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).