3-ethoxycarbonylbut-3-enoic acid

C7H10O4 — CID 14919314

IUPAC3-ethoxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C7H10O4/c1-3-11-7(10)5(2)4-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyIZUVGRMMRWJVKU-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.58
Rot. Bonds4

About 3-ethoxycarbonylbut-3-enoic acid

3-ethoxycarbonylbut-3-enoic acid (PubChem CID 14919314) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-ethoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonylbut-3-enoic acid
PubChem CID14919314
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-ethoxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C7H10O4/c1-3-11-7(10)5(2)4-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyIZUVGRMMRWJVKU-UHFFFAOYSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonylbut-3-enoic acid?
The IUPAC name of 3-ethoxycarbonylbut-3-enoic acid (CID 14919314) is 3-ethoxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-ethoxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-ethoxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonylbut-3-enoic acid?
The InChIKey is IZUVGRMMRWJVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-11-7(10)5(2)4-6(8)9/h2-4H2,1H3,(H,8,9).
What are the key properties of 3-ethoxycarbonylbut-3-enoic acid?
3-ethoxycarbonylbut-3-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 14919314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).