triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate

C14H23NO6 — CID 10614231

IUPACtriethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate
SMILESCCOC(=O)/C=C/CC(N)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H23NO6/c1-4-19-11(16)8-7-9-14(15,13(18)21-6-3)10-12(17)20-5-2/h7-8H,4-6,9-10,15H2,1-3H3/b8-7+
InChIKeyGSXQCVDQPZDXCE-BQYQJAHWSA-N
MW301.34 g/mol
LogP0.71
Rot. Bonds9

About triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate

triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate (PubChem CID 10614231) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate
PubChem CID10614231
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Nametriethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate
SMILESCCOC(=O)/C=C/CC(N)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H23NO6/c1-4-19-11(16)8-7-9-14(15,13(18)21-6-3)10-12(17)20-5-2/h7-8H,4-6,9-10,15H2,1-3H3/b8-7+
InChIKeyGSXQCVDQPZDXCE-BQYQJAHWSA-N
XLogP0.71
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate?
The IUPAC name of triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate (CID 10614231) is triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate.
What is the SMILES notation for triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate?
The canonical SMILES for triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate is CCOC(=O)/C=C/CC(N)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate?
The InChIKey is GSXQCVDQPZDXCE-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H23NO6/c1-4-19-11(16)8-7-9-14(15,13(18)21-6-3)10-12(17)20-5-2/h7-8H,4-6,9-10,15H2,1-3H3/b8-7+.
What are the key properties of triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate?
triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate has a molecular weight of 301.34 g/mol, XLogP of 0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (E)-2-aminopent-4-ene-1,2,5-tricarboxylate is sourced from PubChem (CID 10614231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).