(3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one

C12H19NO3 — CID 123540232

IUPAC(3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one
SMILESC=C/C=C/C(=O)CNCCOCC(=O)CC
InChIInChI=1S/C12H19NO3/c1-3-5-6-12(15)9-13-7-8-16-10-11(14)4-2/h3,5-6,13H,1,4,7-10H2,2H3/b6-5+
InChIKeyZCDJADVFQCFPDN-AATRIKPKSA-N
MW225.29 g/mol
LogP0.88
Rot. Bonds10

About (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one

(3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one (PubChem CID 123540232) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one
PubChem CID123540232
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one
SMILESC=C/C=C/C(=O)CNCCOCC(=O)CC
InChIInChI=1S/C12H19NO3/c1-3-5-6-12(15)9-13-7-8-16-10-11(14)4-2/h3,5-6,13H,1,4,7-10H2,2H3/b6-5+
InChIKeyZCDJADVFQCFPDN-AATRIKPKSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide
CID 123876095
(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one
CID 123997976
(E)-1-[2-(2-oxopent-4-enylamino)ethoxy]hex-4-en-2-one
CID 170209185
1-(3,4-dihydro-2H-pyran-6-yl)-2-(2-methoxyethylamino)ethanone
CID 102648424

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one?
The IUPAC name of (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one (CID 123540232) is (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one is C=C/C=C/C(=O)CNCCOCC(=O)CC.
What is the InChIKey of (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one?
The InChIKey is ZCDJADVFQCFPDN-AATRIKPKSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-6-12(15)9-13-7-8-16-10-11(14)4-2/h3,5-6,13H,1,4,7-10H2,2H3/b6-5+.
What are the key properties of (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one?
(3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one has a molecular weight of 225.29 g/mol, XLogP of 0.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one is sourced from PubChem (CID 123540232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).