methyl (E)-3-methyl-4-oxopent-2-enoate

C7H10O3 — CID 10419281

IUPACmethyl (E)-3-methyl-4-oxopent-2-enoate
SMILESCOC(=O)/C=C(\C)C(C)=O
InChIInChI=1S/C7H10O3/c1-5(6(2)8)4-7(9)10-3/h4H,1-3H3/b5-4+
InChIKeyJDAODWYVSFNKRR-SNAWJCMRSA-N
MW142.15 g/mol
LogP0.69
Rot. Bonds2

About methyl (E)-3-methyl-4-oxopent-2-enoate

methyl (E)-3-methyl-4-oxopent-2-enoate (PubChem CID 10419281) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl (E)-3-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methyl-4-oxopent-2-enoate
PubChem CID10419281
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl (E)-3-methyl-4-oxopent-2-enoate
SMILESCOC(=O)/C=C(\C)C(C)=O
InChIInChI=1S/C7H10O3/c1-5(6(2)8)4-7(9)10-3/h4H,1-3H3/b5-4+
InChIKeyJDAODWYVSFNKRR-SNAWJCMRSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methyl-4-oxopent-2-enoate?
The IUPAC name of methyl (E)-3-methyl-4-oxopent-2-enoate (CID 10419281) is methyl (E)-3-methyl-4-oxopent-2-enoate.
What is the SMILES notation for methyl (E)-3-methyl-4-oxopent-2-enoate?
The canonical SMILES for methyl (E)-3-methyl-4-oxopent-2-enoate is COC(=O)/C=C(\C)C(C)=O.
What is the InChIKey of methyl (E)-3-methyl-4-oxopent-2-enoate?
The InChIKey is JDAODWYVSFNKRR-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(6(2)8)4-7(9)10-3/h4H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-methyl-4-oxopent-2-enoate?
methyl (E)-3-methyl-4-oxopent-2-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 10419281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).