dimethyl 2,3-diacetylbutanedioate

C10H14O6 — CID 3018521

IUPACdimethyl 2,3-diacetylbutanedioate
SMILESCOC(=O)C(C(C)=O)C(C(C)=O)C(=O)OC
InChIInChI=1S/C10H14O6/c1-5(11)7(9(13)15-3)8(6(2)12)10(14)16-4/h7-8H,1-4H3
InChIKeyMFUZXFWVYOMQBM-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.26
Rot. Bonds5

About dimethyl 2,3-diacetylbutanedioate

dimethyl 2,3-diacetylbutanedioate (PubChem CID 3018521) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is dimethyl 2,3-diacetylbutanedioate.

Molecular Properties

Compound Namedimethyl 2,3-diacetylbutanedioate
PubChem CID3018521
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namedimethyl 2,3-diacetylbutanedioate
SMILESCOC(=O)C(C(C)=O)C(C(C)=O)C(=O)OC
InChIInChI=1S/C10H14O6/c1-5(11)7(9(13)15-3)8(6(2)12)10(14)16-4/h7-8H,1-4H3
InChIKeyMFUZXFWVYOMQBM-UHFFFAOYSA-N
XLogP-0.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-diacetylbutanedioate?
The IUPAC name of dimethyl 2,3-diacetylbutanedioate (CID 3018521) is dimethyl 2,3-diacetylbutanedioate.
What is the SMILES notation for dimethyl 2,3-diacetylbutanedioate?
The canonical SMILES for dimethyl 2,3-diacetylbutanedioate is COC(=O)C(C(C)=O)C(C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2,3-diacetylbutanedioate?
The InChIKey is MFUZXFWVYOMQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-5(11)7(9(13)15-3)8(6(2)12)10(14)16-4/h7-8H,1-4H3.
What are the key properties of dimethyl 2,3-diacetylbutanedioate?
dimethyl 2,3-diacetylbutanedioate has a molecular weight of 230.22 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-diacetylbutanedioate is sourced from PubChem (CID 3018521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).