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

C9H12O8 — CID 20709905

IUPAC3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCOC(=O)CC(=O)OC
InChIInChI=1S/C9H12O8/c1-14-6(10)3-8(12)16-5-17-9(13)4-7(11)15-2/h3-5H2,1-2H3
InChIKeyVNWCQHVHJAEEQD-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.84
Rot. Bonds6

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

3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate (PubChem CID 20709905) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate
PubChem CID20709905
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCOC(=O)CC(=O)OC
InChIInChI=1S/C9H12O8/c1-14-6(10)3-8(12)16-5-17-9(13)4-7(11)15-2/h3-5H2,1-2H3
InChIKeyVNWCQHVHJAEEQD-UHFFFAOYSA-N
XLogP-0.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.84
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'}

Analyze 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate (CID 20709905) is 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate is COC(=O)CC(=O)OCOC(=O)CC(=O)OC.
What is the InChIKey of 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate?
The InChIKey is VNWCQHVHJAEEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O8/c1-14-6(10)3-8(12)16-5-17-9(13)4-7(11)15-2/h3-5H2,1-2H3.
What are the key properties of 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate?
3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate has a molecular weight of 248.19 g/mol, XLogP of -0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(3-methoxy-3-oxopropanoyl)oxymethyl] 1-O-methyl propanedioate is sourced from PubChem (CID 20709905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).