2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid

C8H12O3 — CID 57027392

IUPAC2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid
SMILESCC=C(CCC1CO1)C(=O)O
InChIInChI=1S/C8H12O3/c1-2-6(8(9)10)3-4-7-5-11-7/h2,7H,3-5H2,1H3,(H,9,10)
InChIKeyHTTJGUVUYZNJSW-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.20
Rot. Bonds4

About 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid

2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid (PubChem CID 57027392) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid.

Molecular Properties

Compound Name2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid
PubChem CID57027392
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid
SMILESCC=C(CCC1CO1)C(=O)O
InChIInChI=1S/C8H12O3/c1-2-6(8(9)10)3-4-7-5-11-7/h2,7H,3-5H2,1H3,(H,9,10)
InChIKeyHTTJGUVUYZNJSW-UHFFFAOYSA-N
XLogP1.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid?
The IUPAC name of 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid (CID 57027392) is 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid.
What is the SMILES notation for 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid?
The canonical SMILES for 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid is CC=C(CCC1CO1)C(=O)O.
What is the InChIKey of 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid?
The InChIKey is HTTJGUVUYZNJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-2-6(8(9)10)3-4-7-5-11-7/h2,7H,3-5H2,1H3,(H,9,10).
What are the key properties of 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid?
2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-yl)ethyl]but-2-enoic acid is sourced from PubChem (CID 57027392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).