3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate

C10H14O8 — CID 20673070

IUPAC3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate
SMILESCCOC(=O)CC(=O)OCOC(=O)CC(=O)OC
InChIInChI=1S/C10H14O8/c1-3-16-8(12)5-10(14)18-6-17-9(13)4-7(11)15-2/h3-6H2,1-2H3
InChIKeyGLQDDYUZHZSXFU-UHFFFAOYSA-N
MW262.21 g/mol
LogP-0.45
Rot. Bonds7

About 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate

3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate (PubChem CID 20673070) has the molecular formula C10H14O8 and a molecular weight of 262.21 g/mol. Its IUPAC name is 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate
PubChem CID20673070
Molecular FormulaC10H14O8
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate
SMILESCCOC(=O)CC(=O)OCOC(=O)CC(=O)OC
InChIInChI=1S/C10H14O8/c1-3-16-8(12)5-10(14)18-6-17-9(13)4-7(11)15-2/h3-6H2,1-2H3
InChIKeyGLQDDYUZHZSXFU-UHFFFAOYSA-N
XLogP-0.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate (CID 20673070) is 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate is CCOC(=O)CC(=O)OCOC(=O)CC(=O)OC.
What is the InChIKey of 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate?
The InChIKey is GLQDDYUZHZSXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8/c1-3-16-8(12)5-10(14)18-6-17-9(13)4-7(11)15-2/h3-6H2,1-2H3.
What are the key properties of 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate?
3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate has a molecular weight of 262.21 g/mol, XLogP of -0.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(3-ethoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate is sourced from PubChem (CID 20673070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).