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

C8H10O5 — CID 54202400

IUPAC2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid
SMILESO=C(O)C=C(CCC1CO1)C(=O)O
InChIInChI=1S/C8H10O5/c9-7(10)3-5(8(11)12)1-2-6-4-13-6/h3,6H,1-2,4H2,(H,9,10)(H,11,12)
InChIKeyPQEDRASSLOBCRO-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.26
Rot. Bonds5

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

2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid (PubChem CID 54202400) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid
PubChem CID54202400
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid
SMILESO=C(O)C=C(CCC1CO1)C(=O)O
InChIInChI=1S/C8H10O5/c9-7(10)3-5(8(11)12)1-2-6-4-13-6/h3,6H,1-2,4H2,(H,9,10)(H,11,12)
InChIKeyPQEDRASSLOBCRO-UHFFFAOYSA-N
XLogP0.26
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-enedioic acid?
The IUPAC name of 2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid (CID 54202400) is 2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid.
What is the SMILES notation for 2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid?
The canonical SMILES for 2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid is O=C(O)C=C(CCC1CO1)C(=O)O.
What is the InChIKey of 2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid?
The InChIKey is PQEDRASSLOBCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c9-7(10)3-5(8(11)12)1-2-6-4-13-6/h3,6H,1-2,4H2,(H,9,10)(H,11,12).
What are the key properties of 2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid?
2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid has a molecular weight of 186.16 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid is sourced from PubChem (CID 54202400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).