3-O-(methoxymethyl) 1-O-methyl propanedioate

C6H10O5 — CID 59479600

IUPAC3-O-(methoxymethyl) 1-O-methyl propanedioate
SMILESCOCOC(=O)CC(=O)OC
InChIInChI=1S/C6H10O5/c1-9-4-11-6(8)3-5(7)10-2/h3-4H2,1-2H3
InChIKeyPJEABCPUDZKPQF-UHFFFAOYSA-N
MW162.14 g/mol
LogP-0.30
Rot. Bonds4

About 3-O-(methoxymethyl) 1-O-methyl propanedioate

3-O-(methoxymethyl) 1-O-methyl propanedioate (PubChem CID 59479600) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is 3-O-(methoxymethyl) 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-(methoxymethyl) 1-O-methyl propanedioate
PubChem CID59479600
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Name3-O-(methoxymethyl) 1-O-methyl propanedioate
SMILESCOCOC(=O)CC(=O)OC
InChIInChI=1S/C6H10O5/c1-9-4-11-6(8)3-5(7)10-2/h3-4H2,1-2H3
InChIKeyPJEABCPUDZKPQF-UHFFFAOYSA-N
XLogP-0.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(methoxymethyl) 1-O-methyl propanedioate?
The IUPAC name of 3-O-(methoxymethyl) 1-O-methyl propanedioate (CID 59479600) is 3-O-(methoxymethyl) 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-(methoxymethyl) 1-O-methyl propanedioate?
The canonical SMILES for 3-O-(methoxymethyl) 1-O-methyl propanedioate is COCOC(=O)CC(=O)OC.
What is the InChIKey of 3-O-(methoxymethyl) 1-O-methyl propanedioate?
The InChIKey is PJEABCPUDZKPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5/c1-9-4-11-6(8)3-5(7)10-2/h3-4H2,1-2H3.
What are the key properties of 3-O-(methoxymethyl) 1-O-methyl propanedioate?
3-O-(methoxymethyl) 1-O-methyl propanedioate has a molecular weight of 162.14 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(methoxymethyl) 1-O-methyl propanedioate is sourced from PubChem (CID 59479600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).