ethyl 2-acetyl-3-methylbut-2-enoate

C9H14O3 — CID 643174

IUPACethyl 2-acetyl-3-methylbut-2-enoate
SMILESCCOC(=O)C(C(C)=O)=C(C)C
InChIInChI=1S/C9H14O3/c1-5-12-9(11)8(6(2)3)7(4)10/h5H2,1-4H3
InChIKeyZTLXZYVSSQOEMA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds3

About ethyl 2-acetyl-3-methylbut-2-enoate

ethyl 2-acetyl-3-methylbut-2-enoate (PubChem CID 643174) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-acetyl-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-methylbut-2-enoate
PubChem CID643174
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-acetyl-3-methylbut-2-enoate
SMILESCCOC(=O)C(C(C)=O)=C(C)C
InChIInChI=1S/C9H14O3/c1-5-12-9(11)8(6(2)3)7(4)10/h5H2,1-4H3
InChIKeyZTLXZYVSSQOEMA-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-methylbut-2-enoate?
The IUPAC name of ethyl 2-acetyl-3-methylbut-2-enoate (CID 643174) is ethyl 2-acetyl-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 2-acetyl-3-methylbut-2-enoate?
The canonical SMILES for ethyl 2-acetyl-3-methylbut-2-enoate is CCOC(=O)C(C(C)=O)=C(C)C.
What is the InChIKey of ethyl 2-acetyl-3-methylbut-2-enoate?
The InChIKey is ZTLXZYVSSQOEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-12-9(11)8(6(2)3)7(4)10/h5H2,1-4H3.
What are the key properties of ethyl 2-acetyl-3-methylbut-2-enoate?
ethyl 2-acetyl-3-methylbut-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-methylbut-2-enoate is sourced from PubChem (CID 643174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).