methyl (E)-2,4-dimethyl-5-oxopent-3-enoate

C8H12O3 — CID 25022841

IUPACmethyl (E)-2,4-dimethyl-5-oxopent-3-enoate
SMILESCOC(=O)C(C)/C=C(\C)C=O
InChIInChI=1S/C8H12O3/c1-6(5-9)4-7(2)8(10)11-3/h4-5,7H,1-3H3/b6-4+
InChIKeyUJYHHQGFHIQDGS-GQCTYLIASA-N
MW156.18 g/mol
LogP0.94
Rot. Bonds3

About methyl (E)-2,4-dimethyl-5-oxopent-3-enoate

methyl (E)-2,4-dimethyl-5-oxopent-3-enoate (PubChem CID 25022841) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (E)-2,4-dimethyl-5-oxopent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2,4-dimethyl-5-oxopent-3-enoate
PubChem CID25022841
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (E)-2,4-dimethyl-5-oxopent-3-enoate
SMILESCOC(=O)C(C)/C=C(\C)C=O
InChIInChI=1S/C8H12O3/c1-6(5-9)4-7(2)8(10)11-3/h4-5,7H,1-3H3/b6-4+
InChIKeyUJYHHQGFHIQDGS-GQCTYLIASA-N
XLogP0.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,4-dimethyl-5-oxopent-3-enoate?
The IUPAC name of methyl (E)-2,4-dimethyl-5-oxopent-3-enoate (CID 25022841) is methyl (E)-2,4-dimethyl-5-oxopent-3-enoate.
What is the SMILES notation for methyl (E)-2,4-dimethyl-5-oxopent-3-enoate?
The canonical SMILES for methyl (E)-2,4-dimethyl-5-oxopent-3-enoate is COC(=O)C(C)/C=C(\C)C=O.
What is the InChIKey of methyl (E)-2,4-dimethyl-5-oxopent-3-enoate?
The InChIKey is UJYHHQGFHIQDGS-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O3/c1-6(5-9)4-7(2)8(10)11-3/h4-5,7H,1-3H3/b6-4+.
What are the key properties of methyl (E)-2,4-dimethyl-5-oxopent-3-enoate?
methyl (E)-2,4-dimethyl-5-oxopent-3-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,4-dimethyl-5-oxopent-3-enoate is sourced from PubChem (CID 25022841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).