ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate

C11H18O3 — CID 177307724

IUPACethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
SMILESCCOC(=O)C(C(=O)C(C)C)=C(C)C
InChIInChI=1S/C11H18O3/c1-6-14-11(13)9(7(2)3)10(12)8(4)5/h8H,6H2,1-5H3
InChIKeyKJCKHDGGFJBQKU-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds4

About ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate

ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate (PubChem CID 177307724) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
PubChem CID177307724
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
SMILESCCOC(=O)C(C(=O)C(C)C)=C(C)C
InChIInChI=1S/C11H18O3/c1-6-14-11(13)9(7(2)3)10(12)8(4)5/h8H,6H2,1-5H3
InChIKeyKJCKHDGGFJBQKU-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate 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

butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate
CID 88654960
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
CID 175856587
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
diethyl oxalate;ethyl acetate
CID 160900883
ethyl acetate;bis(propan-2-ol)
CID 87186921
CID 159689459
CID 159689459
ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
CID 131857734
ethyl acetate;2-methylpropanamide
CID 174848751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate?
The IUPAC name of ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate (CID 177307724) is ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate.
What is the SMILES notation for ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate?
The canonical SMILES for ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate is CCOC(=O)C(C(=O)C(C)C)=C(C)C.
What is the InChIKey of ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate?
The InChIKey is KJCKHDGGFJBQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-14-11(13)9(7(2)3)10(12)8(4)5/h8H,6H2,1-5H3.
What are the key properties of ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate?
ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate is sourced from PubChem (CID 177307724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).