methyl 2,4-dimethyl-3-oxopent-4-enoate

C8H12O3 — CID 10942704

IUPACmethyl 2,4-dimethyl-3-oxopent-4-enoate
SMILESC=C(C)C(=O)C(C)C(=O)OC
InChIInChI=1S/C8H12O3/c1-5(2)7(9)6(3)8(10)11-4/h6H,1H2,2-4H3
InChIKeyRPWFPYVZGNSRBS-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.94
Rot. Bonds3

About methyl 2,4-dimethyl-3-oxopent-4-enoate

methyl 2,4-dimethyl-3-oxopent-4-enoate (PubChem CID 10942704) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 2,4-dimethyl-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-3-oxopent-4-enoate
PubChem CID10942704
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 2,4-dimethyl-3-oxopent-4-enoate
SMILESC=C(C)C(=O)C(C)C(=O)OC
InChIInChI=1S/C8H12O3/c1-5(2)7(9)6(3)8(10)11-4/h6H,1H2,2-4H3
InChIKeyRPWFPYVZGNSRBS-UHFFFAOYSA-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': 'beta-keto/anhydride', '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 2,4-dimethyl-3-oxopent-4-enoate?
The IUPAC name of methyl 2,4-dimethyl-3-oxopent-4-enoate (CID 10942704) is methyl 2,4-dimethyl-3-oxopent-4-enoate.
What is the SMILES notation for methyl 2,4-dimethyl-3-oxopent-4-enoate?
The canonical SMILES for methyl 2,4-dimethyl-3-oxopent-4-enoate is C=C(C)C(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2,4-dimethyl-3-oxopent-4-enoate?
The InChIKey is RPWFPYVZGNSRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(2)7(9)6(3)8(10)11-4/h6H,1H2,2-4H3.
What are the key properties of methyl 2,4-dimethyl-3-oxopent-4-enoate?
methyl 2,4-dimethyl-3-oxopent-4-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 2,4-dimethyl-3-oxopent-4-enoate is sourced from PubChem (CID 10942704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).