(E)-but-2-enedioic acid;2,3,4-triethylaniline

C16H23NO4 — CID 146567477

IUPAC(E)-but-2-enedioic acid;2,3,4-triethylaniline
SMILESCCc1ccc(N)c(CC)c1CC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H19N.C4H4O4/c1-4-9-7-8-12(13)11(6-3)10(9)5-2;5-3(6)1-2-4(7)8/h7-8H,4-6,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMYGFFDJJOHXZPB-WLHGVMLRSA-N
MW293.36 g/mol
LogP2.67
Rot. Bonds5

About (E)-but-2-enedioic acid;2,3,4-triethylaniline

(E)-but-2-enedioic acid;2,3,4-triethylaniline (PubChem CID 146567477) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2,3,4-triethylaniline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2,3,4-triethylaniline
PubChem CID146567477
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(E)-but-2-enedioic acid;2,3,4-triethylaniline
SMILESCCc1ccc(N)c(CC)c1CC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H19N.C4H4O4/c1-4-9-7-8-12(13)11(6-3)10(9)5-2;5-3(6)1-2-4(7)8/h7-8H,4-6,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMYGFFDJJOHXZPB-WLHGVMLRSA-N
XLogP2.67
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2,3,4-triethylaniline?
The IUPAC name of (E)-but-2-enedioic acid;2,3,4-triethylaniline (CID 146567477) is (E)-but-2-enedioic acid;2,3,4-triethylaniline.
What is the SMILES notation for (E)-but-2-enedioic acid;2,3,4-triethylaniline?
The canonical SMILES for (E)-but-2-enedioic acid;2,3,4-triethylaniline is CCc1ccc(N)c(CC)c1CC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2,3,4-triethylaniline?
The InChIKey is MYGFFDJJOHXZPB-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H19N.C4H4O4/c1-4-9-7-8-12(13)11(6-3)10(9)5-2;5-3(6)1-2-4(7)8/h7-8H,4-6,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2,3,4-triethylaniline?
(E)-but-2-enedioic acid;2,3,4-triethylaniline has a molecular weight of 293.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2,3,4-triethylaniline is sourced from PubChem (CID 146567477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).