dimethyl 2-acetyl-2-methylbutanedioate

C9H14O5 — CID 131852792

IUPACdimethyl 2-acetyl-2-methylbutanedioate
SMILESCOC(=O)CC(C)(C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-6(10)9(2,8(12)14-4)5-7(11)13-3/h5H2,1-4H3
InChIKeyORTJVYMCGLSJPK-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.32
Rot. Bonds4

About dimethyl 2-acetyl-2-methylbutanedioate

dimethyl 2-acetyl-2-methylbutanedioate (PubChem CID 131852792) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is dimethyl 2-acetyl-2-methylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-acetyl-2-methylbutanedioate
PubChem CID131852792
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namedimethyl 2-acetyl-2-methylbutanedioate
SMILESCOC(=O)CC(C)(C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-6(10)9(2,8(12)14-4)5-7(11)13-3/h5H2,1-4H3
InChIKeyORTJVYMCGLSJPK-UHFFFAOYSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.32
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 (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate
CID 15466856
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 101406945
methyl 3,3-dimethylpentanoate
CID 3757207
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate
CID 50905630
methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
methyl 2-[ethyl(methyl)amino]-2-methyl-3-oxobutanoate
CID 174735355

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyl-2-methylbutanedioate?
The IUPAC name of dimethyl 2-acetyl-2-methylbutanedioate (CID 131852792) is dimethyl 2-acetyl-2-methylbutanedioate.
What is the SMILES notation for dimethyl 2-acetyl-2-methylbutanedioate?
The canonical SMILES for dimethyl 2-acetyl-2-methylbutanedioate is COC(=O)CC(C)(C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetyl-2-methylbutanedioate?
The InChIKey is ORTJVYMCGLSJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-6(10)9(2,8(12)14-4)5-7(11)13-3/h5H2,1-4H3.
What are the key properties of dimethyl 2-acetyl-2-methylbutanedioate?
dimethyl 2-acetyl-2-methylbutanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyl-2-methylbutanedioate is sourced from PubChem (CID 131852792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).