(E)-2-(1-aminoethylamino)hex-2-enoic acid

C8H16N2O2 — CID 87396614

IUPAC(E)-2-(1-aminoethylamino)hex-2-enoic acid
SMILESCCC/C=C(/NC(C)N)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-3-4-5-7(8(11)12)10-6(2)9/h5-6,10H,3-4,9H2,1-2H3,(H,11,12)/b7-5+
InChIKeyAJXYUNCGPVPQDZ-FNORWQNLSA-N
MW172.23 g/mol
LogP0.65
Rot. Bonds5

About (E)-2-(1-aminoethylamino)hex-2-enoic acid

(E)-2-(1-aminoethylamino)hex-2-enoic acid (PubChem CID 87396614) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (E)-2-(1-aminoethylamino)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1-aminoethylamino)hex-2-enoic acid
PubChem CID87396614
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(E)-2-(1-aminoethylamino)hex-2-enoic acid
SMILESCCC/C=C(/NC(C)N)C(=O)O
InChIInChI=1S/C8H16N2O2/c1-3-4-5-7(8(11)12)10-6(2)9/h5-6,10H,3-4,9H2,1-2H3,(H,11,12)/b7-5+
InChIKeyAJXYUNCGPVPQDZ-FNORWQNLSA-N
XLogP0.65
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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)-2-(1-aminoethylamino)hex-2-enoic acid?
The IUPAC name of (E)-2-(1-aminoethylamino)hex-2-enoic acid (CID 87396614) is (E)-2-(1-aminoethylamino)hex-2-enoic acid.
What is the SMILES notation for (E)-2-(1-aminoethylamino)hex-2-enoic acid?
The canonical SMILES for (E)-2-(1-aminoethylamino)hex-2-enoic acid is CCC/C=C(/NC(C)N)C(=O)O.
What is the InChIKey of (E)-2-(1-aminoethylamino)hex-2-enoic acid?
The InChIKey is AJXYUNCGPVPQDZ-FNORWQNLSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-4-5-7(8(11)12)10-6(2)9/h5-6,10H,3-4,9H2,1-2H3,(H,11,12)/b7-5+.
What are the key properties of (E)-2-(1-aminoethylamino)hex-2-enoic acid?
(E)-2-(1-aminoethylamino)hex-2-enoic acid has a molecular weight of 172.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-aminoethylamino)hex-2-enoic acid is sourced from PubChem (CID 87396614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).