(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one

C12H21NO3 — CID 123997976

IUPAC(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one
SMILESCC/C=C/C(=O)CNCCOCC(=O)CC
InChIInChI=1S/C12H21NO3/c1-3-5-6-12(15)9-13-7-8-16-10-11(14)4-2/h5-6,13H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyYETMARLTAWSBND-AATRIKPKSA-N
MW227.30 g/mol
LogP1.11
Rot. Bonds10

About (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one

(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one (PubChem CID 123997976) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one
PubChem CID123997976
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one
SMILESCC/C=C/C(=O)CNCCOCC(=O)CC
InChIInChI=1S/C12H21NO3/c1-3-5-6-12(15)9-13-7-8-16-10-11(14)4-2/h5-6,13H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyYETMARLTAWSBND-AATRIKPKSA-N
XLogP1.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.11
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'}

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Related Compounds

(3E)-1-[2-(2-oxobutoxy)ethylamino]hexa-3,5-dien-2-one
CID 123540232
1-[2-[2-(Butan-2-ylamino)ethoxy]ethoxy]-3-methylpent-3-en-2-one
CID 123796766
N-[2-[(E)-2-oxohex-3-enoxy]ethyl]but-3-enamide
CID 123876095
(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 (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one?
The IUPAC name of (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one (CID 123997976) is (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one.
What is the SMILES notation for (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one?
The canonical SMILES for (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one is CC/C=C/C(=O)CNCCOCC(=O)CC.
What is the InChIKey of (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one?
The InChIKey is YETMARLTAWSBND-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-6-12(15)9-13-7-8-16-10-11(14)4-2/h5-6,13H,3-4,7-10H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one?
(E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one has a molecular weight of 227.30 g/mol, XLogP of 1.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2-oxobutoxy)ethylamino]hex-3-en-2-one is sourced from PubChem (CID 123997976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).