1,1,1-trimethoxyethane

C5H12O3 — CID 15050

IUPAC1,1,1-trimethoxyethane
SMILESCOC(C)(OC)OC
InChIInChI=1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3
InChIKeyHDPNBNXLBDFELL-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.60
Rot. Bonds3

About 1,1,1-trimethoxyethane

1,1,1-trimethoxyethane (PubChem CID 15050) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1,1,1-trimethoxyethane.

Molecular Properties

Compound Name1,1,1-trimethoxyethane
PubChem CID15050
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Name1,1,1-trimethoxyethane
SMILESCOC(C)(OC)OC
InChIInChI=1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3
InChIKeyHDPNBNXLBDFELL-UHFFFAOYSA-N
XLogP0.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.60
H-Bond Donors ≤ 50
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 1,1,1-trimethoxyethane?
The IUPAC name of 1,1,1-trimethoxyethane (CID 15050) is 1,1,1-trimethoxyethane.
What is the SMILES notation for 1,1,1-trimethoxyethane?
The canonical SMILES for 1,1,1-trimethoxyethane is COC(C)(OC)OC.
What is the InChIKey of 1,1,1-trimethoxyethane?
The InChIKey is HDPNBNXLBDFELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3.
What are the key properties of 1,1,1-trimethoxyethane?
1,1,1-trimethoxyethane has a molecular weight of 120.15 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trimethoxyethane is sourced from PubChem (CID 15050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).