(4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate

C12H20O3 — CID 58607688

IUPAC(4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H20O3/c1-6-12(4,5)11(14)15-8-7-10(13)9(2)3/h2,6-8H2,1,3-5H3
InChIKeyFUWYUJXMTVAVMC-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

About (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate

(4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate (PubChem CID 58607688) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate
PubChem CID58607688
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H20O3/c1-6-12(4,5)11(14)15-8-7-10(13)9(2)3/h2,6-8H2,1,3-5H3
InChIKeyFUWYUJXMTVAVMC-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl-2-acetyl-2,4-dimethyl-4-pentenoate
CID 14508126
Ethyl 4-methyl-3-oxopent-4-enoate
CID 15564230
(4-Methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate
CID 22722396
(5-Methyl-4-oxohex-5-enyl) 2,2-dimethylbutanoate
CID 58175807
(4-Methyl-3-oxopent-4-enyl) 2-methylbutanoate
CID 58607670
3-Oxopent-4-enyl 2,2-dimethylbutanoate
CID 58803612
(4-Methyl-3-oxopent-4-enyl) 2-methylpent-4-enoate;hydrate
CID 88060681
Methyl 2,2,4-trimethyl-3-oxopent-4-enoate
CID 88880340
2-Methyl-5-(3-oxobutoxy)pent-1-en-3-one
CID 90191285
2-Methyl-5-(3-methylbutoxy)pent-1-en-3-one
CID 90191301
2-Methyl-5-(4-oxopentoxy)pent-1-en-3-one
CID 90191314
[2-Acetyl-2-(methoxymethyl)-3-methylbut-3-enyl] acetate
CID 90883865

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate (CID 58607688) is (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate is C=C(C)C(=O)CCOC(=O)C(C)(C)CC.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate?
The InChIKey is FUWYUJXMTVAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-12(4,5)11(14)15-8-7-10(13)9(2)3/h2,6-8H2,1,3-5H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate?
(4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58607688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).