(E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide

C15H23NO2 — CID 123442803

IUPAC(E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide
SMILESC=CC(=C)/C(=C\CC)C(=O)CC(=O)N(CC)CC
InChIInChI=1S/C15H23NO2/c1-6-10-13(12(5)7-2)14(17)11-15(18)16(8-3)9-4/h7,10H,2,5-6,8-9,11H2,1,3-4H3/b13-10+
InChIKeyRVAIUVBREJSNEF-JLHYYAGUSA-N
MW249.35 g/mol
LogP2.89
Rot. Bonds8

About (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide

(E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide (PubChem CID 123442803) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide.

Molecular Properties

Compound Name(E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide
PubChem CID123442803
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide
SMILESC=CC(=C)/C(=C\CC)C(=O)CC(=O)N(CC)CC
InChIInChI=1S/C15H23NO2/c1-6-10-13(12(5)7-2)14(17)11-15(18)16(8-3)9-4/h7,10H,2,5-6,8-9,11H2,1,3-4H3/b13-10+
InChIKeyRVAIUVBREJSNEF-JLHYYAGUSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide with MolForge

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Related Compounds

(2E,4E)-1-piperidin-1-yldeca-2,4-diene-1,6-dione
CID 11299669
1-Piperidin-1-yldeca-2,4-diene-1,6-dione
CID 72790044
4,6-Octadienamide-3-oxo, N1,N1-diethyl
CID 5366303
(E)-N,N,5-triethyl-3,6-dioxooct-4-enamide
CID 11230533
N,N-diethyl-5-oxocyclopentene-1-carboxamide
CID 15548449
5-oxo-N,N-di(propan-2-yl)cyclopentene-1-carboxamide
CID 15548451
6-oxo-N,N-di(propan-2-yl)cyclohexene-1-carboxamide
CID 15548452
N,3,3-trimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548462
N-tert-butyl-3,3-dimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548463
N,3,3-trimethyl-5-oxo-N-pent-4-enylcyclopentene-1-carboxamide
CID 101055440
3,3-dimethyl-5-oxo-N,N-bis(prop-2-enyl)cyclopentene-1-carboxamide
CID 101994280
1,3-cyclohexadiene-1-carboxylic acid N,N-diethylamide
CID 19699028

Frequently Asked Questions

What is the IUPAC name of (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide?
The IUPAC name of (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide (CID 123442803) is (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide.
What is the SMILES notation for (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide?
The canonical SMILES for (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide is C=CC(=C)/C(=C\CC)C(=O)CC(=O)N(CC)CC.
What is the InChIKey of (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide?
The InChIKey is RVAIUVBREJSNEF-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-10-13(12(5)7-2)14(17)11-15(18)16(8-3)9-4/h7,10H,2,5-6,8-9,11H2,1,3-4H3/b13-10+.
What are the key properties of (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide?
(E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide has a molecular weight of 249.35 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-buta-1,3-dien-2-yl-N,N-diethyl-3-oxohept-4-enamide is sourced from PubChem (CID 123442803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).