methyl 3-methyl-2,4-dioxobut-3-enoate

C6H6O4 — CID 15062325

IUPACmethyl 3-methyl-2,4-dioxobut-3-enoate
SMILESCOC(=O)C(=O)C(C)=C=O
InChIInChI=1S/C6H6O4/c1-4(3-7)5(8)6(9)10-2/h1-2H3
InChIKeyORMOJGXUXCQVQS-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.49
Rot. Bonds2

About methyl 3-methyl-2,4-dioxobut-3-enoate

methyl 3-methyl-2,4-dioxobut-3-enoate (PubChem CID 15062325) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is methyl 3-methyl-2,4-dioxobut-3-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2,4-dioxobut-3-enoate
PubChem CID15062325
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Namemethyl 3-methyl-2,4-dioxobut-3-enoate
SMILESCOC(=O)C(=O)C(C)=C=O
InChIInChI=1S/C6H6O4/c1-4(3-7)5(8)6(9)10-2/h1-2H3
InChIKeyORMOJGXUXCQVQS-UHFFFAOYSA-N
XLogP-0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl oxalate
CID 11120
methyl 2-bromo-3-oxoprop-2-enoate
CID 137497305
N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate
CID 142867700
dimethyl oxalate;hydrochloride
CID 172754902
ethyl 2-methyl-3-oxoprop-2-enoate
CID 15062324
ethane;methyl 2-oxopropanoate
CID 142946473
CID 87704486
CID 87704486
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 2-oxopropanoate;hydrate
CID 172759960
methyl acetate;ruthenium
CID 160799101
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2,4-dioxobut-3-enoate?
The IUPAC name of methyl 3-methyl-2,4-dioxobut-3-enoate (CID 15062325) is methyl 3-methyl-2,4-dioxobut-3-enoate.
What is the SMILES notation for methyl 3-methyl-2,4-dioxobut-3-enoate?
The canonical SMILES for methyl 3-methyl-2,4-dioxobut-3-enoate is COC(=O)C(=O)C(C)=C=O.
What is the InChIKey of methyl 3-methyl-2,4-dioxobut-3-enoate?
The InChIKey is ORMOJGXUXCQVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-4(3-7)5(8)6(9)10-2/h1-2H3.
What are the key properties of methyl 3-methyl-2,4-dioxobut-3-enoate?
methyl 3-methyl-2,4-dioxobut-3-enoate has a molecular weight of 142.11 g/mol, XLogP of -0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2,4-dioxobut-3-enoate is sourced from PubChem (CID 15062325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).