dimethyl 2-propanoyloxypropanedioate

C8H12O6 — CID 545131

IUPACdimethyl 2-propanoyloxypropanedioate
SMILESCCC(=O)OC(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O6/c1-4-5(9)14-6(7(10)12-2)8(11)13-3/h6H,4H2,1-3H3
InChIKeyIJFKWYRRWPLEKI-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.35
Rot. Bonds4

About dimethyl 2-propanoyloxypropanedioate

dimethyl 2-propanoyloxypropanedioate (PubChem CID 545131) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is dimethyl 2-propanoyloxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-propanoyloxypropanedioate
PubChem CID545131
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Namedimethyl 2-propanoyloxypropanedioate
SMILESCCC(=O)OC(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O6/c1-4-5(9)14-6(7(10)12-2)8(11)13-3/h6H,4H2,1-3H3
InChIKeyIJFKWYRRWPLEKI-UHFFFAOYSA-N
XLogP-0.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-propanoyloxypropanedioate?
The IUPAC name of dimethyl 2-propanoyloxypropanedioate (CID 545131) is dimethyl 2-propanoyloxypropanedioate.
What is the SMILES notation for dimethyl 2-propanoyloxypropanedioate?
The canonical SMILES for dimethyl 2-propanoyloxypropanedioate is CCC(=O)OC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-propanoyloxypropanedioate?
The InChIKey is IJFKWYRRWPLEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-4-5(9)14-6(7(10)12-2)8(11)13-3/h6H,4H2,1-3H3.
What are the key properties of dimethyl 2-propanoyloxypropanedioate?
dimethyl 2-propanoyloxypropanedioate has a molecular weight of 204.18 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propanoyloxypropanedioate is sourced from PubChem (CID 545131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).