(E)-but-2-enedioic acid;ethanamine

C8H18N2O4 — CID 173189224

IUPAC(E)-but-2-enedioic acid;ethanamine
SMILESCCN.CCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.2C2H7N/c5-3(6)1-2-4(7)8;2*1-2-3/h1-2H,(H,5,6)(H,7,8);2*2-3H2,1H3/b2-1+;;
InChIKeyFPGSQVIQSDLSSS-SEPHDYHBSA-N
MW206.24 g/mol
LogP-0.36
Rot. Bonds2

About (E)-but-2-enedioic acid;ethanamine

(E)-but-2-enedioic acid;ethanamine (PubChem CID 173189224) has the molecular formula C8H18N2O4 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethanamine
PubChem CID173189224
Molecular FormulaC8H18N2O4
Molecular Weight206.24 g/mol
Exact Mass206.13
IUPAC Name(E)-but-2-enedioic acid;ethanamine
SMILESCCN.CCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.2C2H7N/c5-3(6)1-2-4(7)8;2*1-2-3/h1-2H,(H,5,6)(H,7,8);2*2-3H2,1H3/b2-1+;;
InChIKeyFPGSQVIQSDLSSS-SEPHDYHBSA-N
XLogP-0.36
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(Z)-but-2-enedioic acid;ethanesulfonamide
CID 174568618
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
(E)-5-amino-4-oxopent-2-enoic acid
CID 23437125
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 5358901
CID 76552400
CID 76552400

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;ethanamine?
The IUPAC name of (E)-but-2-enedioic acid;ethanamine (CID 173189224) is (E)-but-2-enedioic acid;ethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;ethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;ethanamine is CCN.CCN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethanamine?
The InChIKey is FPGSQVIQSDLSSS-SEPHDYHBSA-N. The full InChI is InChI=1S/C4H4O4.2C2H7N/c5-3(6)1-2-4(7)8;2*1-2-3/h1-2H,(H,5,6)(H,7,8);2*2-3H2,1H3/b2-1+;;.
What are the key properties of (E)-but-2-enedioic acid;ethanamine?
(E)-but-2-enedioic acid;ethanamine has a molecular weight of 206.24 g/mol, XLogP of -0.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethanamine is sourced from PubChem (CID 173189224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).