dimethyl 2-methyl-3-oxopentanedioate

C8H12O5 — CID 10943223

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

About dimethyl 2-methyl-3-oxopentanedioate

dimethyl 2-methyl-3-oxopentanedioate (PubChem CID 10943223) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is dimethyl 2-methyl-3-oxopentanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-3-oxopentanedioate
PubChem CID10943223
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namedimethyl 2-methyl-3-oxopentanedioate
SMILESCOC(=O)CC(=O)C(C)C(=O)OC
InChIInChI=1S/C8H12O5/c1-5(8(11)13-3)6(9)4-7(10)12-2/h5H,4H2,1-3H3
InChIKeyAHULLJXIPYBRSI-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-2-methyl-3-oxobutanoate
CID 87134668
1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate
CID 101372700
dimethyl 2-acetyl-3-oxopentanedioate
CID 14878936
methyl 2-methyl-3-oxododecanoate
CID 86063741
methyl 4,4-difluoro-3-oxobutanoate
CID 13179258
methyl 5-(2-methoxyethoxy)-2-methyl-3-oxopentanoate
CID 102928780
methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate
CID 65129114
methyl 2,10-dimethyl-3-oxoundec-9-enoate
CID 549709
CID 87726616
CID 87726616
methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane
CID 165061048
methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate
CID 11390446

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-3-oxopentanedioate?
The IUPAC name of dimethyl 2-methyl-3-oxopentanedioate (CID 10943223) is dimethyl 2-methyl-3-oxopentanedioate.
What is the SMILES notation for dimethyl 2-methyl-3-oxopentanedioate?
The canonical SMILES for dimethyl 2-methyl-3-oxopentanedioate is COC(=O)CC(=O)C(C)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-3-oxopentanedioate?
The InChIKey is AHULLJXIPYBRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(8(11)13-3)6(9)4-7(10)12-2/h5H,4H2,1-3H3.
What are the key properties of dimethyl 2-methyl-3-oxopentanedioate?
dimethyl 2-methyl-3-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-3-oxopentanedioate is sourced from PubChem (CID 10943223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).