2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid

C9H12O5 — CID 54102741

IUPAC2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid
SMILESCCC(C(=O)O)=C(CC1CO1)C(=O)O
InChIInChI=1S/C9H12O5/c1-2-6(8(10)11)7(9(12)13)3-5-4-14-5/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyNBQKVLNYLNUHPS-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.65
Rot. Bonds5

About 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid

2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid (PubChem CID 54102741) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid
PubChem CID54102741
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid
SMILESCCC(C(=O)O)=C(CC1CO1)C(=O)O
InChIInChI=1S/C9H12O5/c1-2-6(8(10)11)7(9(12)13)3-5-4-14-5/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyNBQKVLNYLNUHPS-UHFFFAOYSA-N
XLogP0.65
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.65
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-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid?
The IUPAC name of 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid (CID 54102741) is 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid.
What is the SMILES notation for 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid?
The canonical SMILES for 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid is CCC(C(=O)O)=C(CC1CO1)C(=O)O.
What is the InChIKey of 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid?
The InChIKey is NBQKVLNYLNUHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-6(8(10)11)7(9(12)13)3-5-4-14-5/h5H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid?
2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid has a molecular weight of 200.19 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(oxiran-2-ylmethyl)but-2-enedioic acid is sourced from PubChem (CID 54102741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).