(E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid

C13H21NO4 — CID 83027188

IUPAC(E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC1(CC)CC(NC(=O)/C=C/C(=O)O)CCO1
InChIInChI=1S/C13H21NO4/c1-3-13(4-2)9-10(7-8-18-13)14-11(15)5-6-12(16)17/h5-6,10H,3-4,7-9H2,1-2H3,(H,14,15)(H,16,17)/b6-5+
InChIKeyMNOBVBBZHHNSML-AATRIKPKSA-N
MW255.31 g/mol
LogP1.48
Rot. Bonds5

About (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 83027188) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid
PubChem CID83027188
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC1(CC)CC(NC(=O)/C=C/C(=O)O)CCO1
InChIInChI=1S/C13H21NO4/c1-3-13(4-2)9-10(7-8-18-13)14-11(15)5-6-12(16)17/h5-6,10H,3-4,7-9H2,1-2H3,(H,14,15)(H,16,17)/b6-5+
InChIKeyMNOBVBBZHHNSML-AATRIKPKSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid (CID 83027188) is (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid is CCC1(CC)CC(NC(=O)/C=C/C(=O)O)CCO1.
What is the InChIKey of (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is MNOBVBBZHHNSML-AATRIKPKSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-13(4-2)9-10(7-8-18-13)14-11(15)5-6-12(16)17/h5-6,10H,3-4,7-9H2,1-2H3,(H,14,15)(H,16,17)/b6-5+.
What are the key properties of (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,2-diethyloxan-4-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 83027188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).