dimethyl 2-methyl-4-oxopentanedioate

C8H12O5 — CID 10943222

IUPACdimethyl 2-methyl-4-oxopentanedioate
SMILESCOC(=O)C(=O)CC(C)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(7(10)12-2)4-6(9)8(11)13-3/h5H,4H2,1-3H3
InChIKeyWBRYDWUFQAZSGX-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.07
Rot. Bonds4

About dimethyl 2-methyl-4-oxopentanedioate

dimethyl 2-methyl-4-oxopentanedioate (PubChem CID 10943222) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is dimethyl 2-methyl-4-oxopentanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-4-oxopentanedioate
PubChem CID10943222
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namedimethyl 2-methyl-4-oxopentanedioate
SMILESCOC(=O)C(=O)CC(C)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(7(10)12-2)4-6(9)8(11)13-3/h5H,4H2,1-3H3
InChIKeyWBRYDWUFQAZSGX-UHFFFAOYSA-N
XLogP-0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-4-oxopentanedioate?
The IUPAC name of dimethyl 2-methyl-4-oxopentanedioate (CID 10943222) is dimethyl 2-methyl-4-oxopentanedioate.
What is the SMILES notation for dimethyl 2-methyl-4-oxopentanedioate?
The canonical SMILES for dimethyl 2-methyl-4-oxopentanedioate is COC(=O)C(=O)CC(C)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-4-oxopentanedioate?
The InChIKey is WBRYDWUFQAZSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(7(10)12-2)4-6(9)8(11)13-3/h5H,4H2,1-3H3.
What are the key properties of dimethyl 2-methyl-4-oxopentanedioate?
dimethyl 2-methyl-4-oxopentanedioate has a molecular weight of 188.18 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-4-oxopentanedioate is sourced from PubChem (CID 10943222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).