(Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid

C12H16O6 — CID 22597290

IUPAC(Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid
SMILESO=C(O)/C(CCC1CO1)=C(/CCC1CO1)C(=O)O
InChIInChI=1S/C12H16O6/c13-11(14)9(3-1-7-5-17-7)10(12(15)16)4-2-8-6-18-8/h7-8H,1-6H2,(H,13,14)(H,15,16)/b10-9-
InChIKeyDDGXYHGONBCMEX-KTKRTIGZSA-N
MW256.25 g/mol
LogP0.81
Rot. Bonds8

About (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid

(Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid (PubChem CID 22597290) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid
PubChem CID22597290
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid
SMILESO=C(O)/C(CCC1CO1)=C(/CCC1CO1)C(=O)O
InChIInChI=1S/C12H16O6/c13-11(14)9(3-1-7-5-17-7)10(12(15)16)4-2-8-6-18-8/h7-8H,1-6H2,(H,13,14)(H,15,16)/b10-9-
InChIKeyDDGXYHGONBCMEX-KTKRTIGZSA-N
XLogP0.81
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid (CID 22597290) is (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid is O=C(O)/C(CCC1CO1)=C(/CCC1CO1)C(=O)O.
What is the InChIKey of (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid?
The InChIKey is DDGXYHGONBCMEX-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H16O6/c13-11(14)9(3-1-7-5-17-7)10(12(15)16)4-2-8-6-18-8/h7-8H,1-6H2,(H,13,14)(H,15,16)/b10-9-.
What are the key properties of (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid?
(Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid has a molecular weight of 256.25 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis[2-(oxiran-2-yl)ethyl]but-2-enedioic acid is sourced from PubChem (CID 22597290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).