(2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one

C13H19NO — CID 122535894

IUPAC(2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one
SMILESC=C/C=C(\CCN)C(=O)C1CC=CCC1
InChIInChI=1S/C13H19NO/c1-2-6-11(9-10-14)13(15)12-7-4-3-5-8-12/h2-4,6,12H,1,5,7-10,14H2/b11-6+
InChIKeyHAHAEMFHWWZIQR-IZZDOVSWSA-N
MW205.30 g/mol
LogP2.37
Rot. Bonds5

About (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one

(2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one (PubChem CID 122535894) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one
PubChem CID122535894
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one
SMILESC=C/C=C(\CCN)C(=O)C1CC=CCC1
InChIInChI=1S/C13H19NO/c1-2-6-11(9-10-14)13(15)12-7-4-3-5-8-12/h2-4,6,12H,1,5,7-10,14H2/b11-6+
InChIKeyHAHAEMFHWWZIQR-IZZDOVSWSA-N
XLogP2.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one (CID 122535894) is (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one is C=C/C=C(\CCN)C(=O)C1CC=CCC1.
What is the InChIKey of (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one?
The InChIKey is HAHAEMFHWWZIQR-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-6-11(9-10-14)13(15)12-7-4-3-5-8-12/h2-4,6,12H,1,5,7-10,14H2/b11-6+.
What are the key properties of (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one?
(2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-aminoethyl)-1-cyclohex-3-en-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 122535894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).