dimethyl 2-acetyl-3-oxopentanedioate

C9H12O6 — CID 14878936

IUPACdimethyl 2-acetyl-3-oxopentanedioate
SMILESCOC(=O)CC(=O)C(C(C)=O)C(=O)OC
InChIInChI=1S/C9H12O6/c1-5(10)8(9(13)15-3)6(11)4-7(12)14-2/h8H,4H2,1-3H3
InChIKeyNFUBPGULXQIPFA-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.50
Rot. Bonds5

About dimethyl 2-acetyl-3-oxopentanedioate

dimethyl 2-acetyl-3-oxopentanedioate (PubChem CID 14878936) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is dimethyl 2-acetyl-3-oxopentanedioate.

Molecular Properties

Compound Namedimethyl 2-acetyl-3-oxopentanedioate
PubChem CID14878936
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namedimethyl 2-acetyl-3-oxopentanedioate
SMILESCOC(=O)CC(=O)C(C(C)=O)C(=O)OC
InChIInChI=1S/C9H12O6/c1-5(10)8(9(13)15-3)6(11)4-7(12)14-2/h8H,4H2,1-3H3
InChIKeyNFUBPGULXQIPFA-UHFFFAOYSA-N
XLogP-0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.50
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-acetyl-3-oxopentanedioate?
The IUPAC name of dimethyl 2-acetyl-3-oxopentanedioate (CID 14878936) is dimethyl 2-acetyl-3-oxopentanedioate.
What is the SMILES notation for dimethyl 2-acetyl-3-oxopentanedioate?
The canonical SMILES for dimethyl 2-acetyl-3-oxopentanedioate is COC(=O)CC(=O)C(C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetyl-3-oxopentanedioate?
The InChIKey is NFUBPGULXQIPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(10)8(9(13)15-3)6(11)4-7(12)14-2/h8H,4H2,1-3H3.
What are the key properties of dimethyl 2-acetyl-3-oxopentanedioate?
dimethyl 2-acetyl-3-oxopentanedioate has a molecular weight of 216.19 g/mol, XLogP of -0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyl-3-oxopentanedioate is sourced from PubChem (CID 14878936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).