ethyl 2-acetyl-3-oxopent-4-enoate

C9H12O4 — CID 101472802

IUPACethyl 2-acetyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C9H12O4/c1-4-7(11)8(6(3)10)9(12)13-5-2/h4,8H,1,5H2,2-3H3
InChIKeyQMOCHPRVKPYDCY-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.51
Rot. Bonds5

About ethyl 2-acetyl-3-oxopent-4-enoate

ethyl 2-acetyl-3-oxopent-4-enoate (PubChem CID 101472802) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-acetyl-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-oxopent-4-enoate
PubChem CID101472802
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2-acetyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C9H12O4/c1-4-7(11)8(6(3)10)9(12)13-5-2/h4,8H,1,5H2,2-3H3
InChIKeyQMOCHPRVKPYDCY-UHFFFAOYSA-N
XLogP0.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Ethyl 2-allylacetoacetate
CID 95448
4-Pentenoic acid, 2-acetyl-, methyl ester
CID 107187
4-Pentenoic acid, 2-methyl-3-oxo-, methyl ester
CID 5090739
Prop-2-enyl 2-acetylpent-4-enoate
CID 348802
Ethyl 3-oxopent-4-enoate
CID 12536080
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
Ethyl 2-acetylhexa-4,5-dienoate
CID 11286842
Ethyl 2-ethyl-3-oxopent-4-enoate
CID 25171483
Ethyl ethoxymethyleneacetoacetate
CID 54463595
Ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl (E)-2-acetyl-7-oxooct-4-enoate
CID 12813372
ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate
CID 44719364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-oxopent-4-enoate?
The IUPAC name of ethyl 2-acetyl-3-oxopent-4-enoate (CID 101472802) is ethyl 2-acetyl-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-3-oxopent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-3-oxopent-4-enoate is C=CC(=O)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-oxopent-4-enoate?
The InChIKey is QMOCHPRVKPYDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-7(11)8(6(3)10)9(12)13-5-2/h4,8H,1,5H2,2-3H3.
What are the key properties of ethyl 2-acetyl-3-oxopent-4-enoate?
ethyl 2-acetyl-3-oxopent-4-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-oxopent-4-enoate is sourced from PubChem (CID 101472802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).