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

C10H16O4 — CID 5355184

IUPACethyl (E)-2-acetyl-3-ethoxybut-2-enoate
SMILESCCOC(=O)/C(C(C)=O)=C(\C)OCC
InChIInChI=1S/C10H16O4/c1-5-13-8(4)9(7(3)11)10(12)14-6-2/h5-6H2,1-4H3/b9-8+
InChIKeyHRRZQHSALUPAON-CMDGGOBGSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

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

ethyl (E)-2-acetyl-3-ethoxybut-2-enoate (PubChem CID 5355184) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-3-ethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-3-ethoxybut-2-enoate
PubChem CID5355184
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (E)-2-acetyl-3-ethoxybut-2-enoate
SMILESCCOC(=O)/C(C(C)=O)=C(\C)OCC
InChIInChI=1S/C10H16O4/c1-5-13-8(4)9(7(3)11)10(12)14-6-2/h5-6H2,1-4H3/b9-8+
InChIKeyHRRZQHSALUPAON-CMDGGOBGSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
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-ethoxybut-2-enoate?
The IUPAC name of ethyl (E)-2-acetyl-3-ethoxybut-2-enoate (CID 5355184) is ethyl (E)-2-acetyl-3-ethoxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-3-ethoxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-3-ethoxybut-2-enoate is CCOC(=O)/C(C(C)=O)=C(\C)OCC.
What is the InChIKey of ethyl (E)-2-acetyl-3-ethoxybut-2-enoate?
The InChIKey is HRRZQHSALUPAON-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-13-8(4)9(7(3)11)10(12)14-6-2/h5-6H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-2-acetyl-3-ethoxybut-2-enoate?
ethyl (E)-2-acetyl-3-ethoxybut-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-3-ethoxybut-2-enoate is sourced from PubChem (CID 5355184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).