acetyl 2-ethoxybut-3-enoate

C8H12O4 — CID 174771375

IUPACacetyl 2-ethoxybut-3-enoate
SMILESC=CC(OCC)C(=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-7(11-5-2)8(10)12-6(3)9/h4,7H,1,5H2,2-3H3
InChIKeySUZBLDXSNNRFJJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About acetyl 2-ethoxybut-3-enoate

acetyl 2-ethoxybut-3-enoate (PubChem CID 174771375) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is acetyl 2-ethoxybut-3-enoate.

Molecular Properties

Compound Nameacetyl 2-ethoxybut-3-enoate
PubChem CID174771375
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameacetyl 2-ethoxybut-3-enoate
SMILESC=CC(OCC)C(=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-7(11-5-2)8(10)12-6(3)9/h4,7H,1,5H2,2-3H3
InChIKeySUZBLDXSNNRFJJ-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-ethoxybut-3-enoate?
The IUPAC name of acetyl 2-ethoxybut-3-enoate (CID 174771375) is acetyl 2-ethoxybut-3-enoate.
What is the SMILES notation for acetyl 2-ethoxybut-3-enoate?
The canonical SMILES for acetyl 2-ethoxybut-3-enoate is C=CC(OCC)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-ethoxybut-3-enoate?
The InChIKey is SUZBLDXSNNRFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-7(11-5-2)8(10)12-6(3)9/h4,7H,1,5H2,2-3H3.
What are the key properties of acetyl 2-ethoxybut-3-enoate?
acetyl 2-ethoxybut-3-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-ethoxybut-3-enoate is sourced from PubChem (CID 174771375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).