3-O-(ethoxymethyl) 1-O-ethyl propanedioate

C8H14O5 — CID 12905213

IUPAC3-O-(ethoxymethyl) 1-O-ethyl propanedioate
SMILESCCOCOC(=O)CC(=O)OCC
InChIInChI=1S/C8H14O5/c1-3-11-6-13-8(10)5-7(9)12-4-2/h3-6H2,1-2H3
InChIKeyPPHXXKCVTIYFFD-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.48
Rot. Bonds6

About 3-O-(ethoxymethyl) 1-O-ethyl propanedioate

3-O-(ethoxymethyl) 1-O-ethyl propanedioate (PubChem CID 12905213) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 3-O-(ethoxymethyl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(ethoxymethyl) 1-O-ethyl propanedioate
PubChem CID12905213
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name3-O-(ethoxymethyl) 1-O-ethyl propanedioate
SMILESCCOCOC(=O)CC(=O)OCC
InChIInChI=1S/C8H14O5/c1-3-11-6-13-8(10)5-7(9)12-4-2/h3-6H2,1-2H3
InChIKeyPPHXXKCVTIYFFD-UHFFFAOYSA-N
XLogP0.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-O-(ethoxymethyl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(ethoxymethyl) 1-O-ethyl propanedioate (CID 12905213) is 3-O-(ethoxymethyl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(ethoxymethyl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(ethoxymethyl) 1-O-ethyl propanedioate is CCOCOC(=O)CC(=O)OCC.
What is the InChIKey of 3-O-(ethoxymethyl) 1-O-ethyl propanedioate?
The InChIKey is PPHXXKCVTIYFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-11-6-13-8(10)5-7(9)12-4-2/h3-6H2,1-2H3.
What are the key properties of 3-O-(ethoxymethyl) 1-O-ethyl propanedioate?
3-O-(ethoxymethyl) 1-O-ethyl propanedioate has a molecular weight of 190.19 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(ethoxymethyl) 1-O-ethyl propanedioate is sourced from PubChem (CID 12905213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).