ethyl (E)-2-acetyl-3-hydroxybut-2-enoate

C8H12O4 — CID 54712655

IUPACethyl (E)-2-acetyl-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C(C)=O)=C(\C)O
InChIInChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h9H,4H2,1-3H3/b7-5+
InChIKeyXTKVCFFCPAEWEC-FNORWQNLSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds3

About ethyl (E)-2-acetyl-3-hydroxybut-2-enoate

ethyl (E)-2-acetyl-3-hydroxybut-2-enoate (PubChem CID 54712655) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-3-hydroxybut-2-enoate
PubChem CID54712655
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl (E)-2-acetyl-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(C(C)=O)=C(\C)O
InChIInChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h9H,4H2,1-3H3/b7-5+
InChIKeyXTKVCFFCPAEWEC-FNORWQNLSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-2-acetyl-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-acetyl-3-hydroxybut-2-enoate (CID 54712655) is ethyl (E)-2-acetyl-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-3-hydroxybut-2-enoate is CCOC(=O)/C(C(C)=O)=C(\C)O.
What is the InChIKey of ethyl (E)-2-acetyl-3-hydroxybut-2-enoate?
The InChIKey is XTKVCFFCPAEWEC-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h9H,4H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-2-acetyl-3-hydroxybut-2-enoate?
ethyl (E)-2-acetyl-3-hydroxybut-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 54712655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).