(E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide

C12H21NO2 — CID 24977898

IUPAC(E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide
SMILESCCN(CC)C(=O)C/C=C/C1CCCO1
InChIInChI=1S/C12H21NO2/c1-3-13(4-2)12(14)9-5-7-11-8-6-10-15-11/h5,7,11H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKeyCOFGOJQBJCYMNI-FNORWQNLSA-N
MW211.30 g/mol
LogP1.98
Rot. Bonds5

About (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide

(E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide (PubChem CID 24977898) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide
PubChem CID24977898
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide
SMILESCCN(CC)C(=O)C/C=C/C1CCCO1
InChIInChI=1S/C12H21NO2/c1-3-13(4-2)12(14)9-5-7-11-8-6-10-15-11/h5,7,11H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKeyCOFGOJQBJCYMNI-FNORWQNLSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide?
The IUPAC name of (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide (CID 24977898) is (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide.
What is the SMILES notation for (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide?
The canonical SMILES for (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide is CCN(CC)C(=O)C/C=C/C1CCCO1.
What is the InChIKey of (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide?
The InChIKey is COFGOJQBJCYMNI-FNORWQNLSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-13(4-2)12(14)9-5-7-11-8-6-10-15-11/h5,7,11H,3-4,6,8-10H2,1-2H3/b7-5+.
What are the key properties of (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide?
(E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide has a molecular weight of 211.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-4-(oxolan-2-yl)but-3-enamide is sourced from PubChem (CID 24977898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).