2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate

C12H21NO3 — CID 170122813

IUPAC2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate
SMILESCC(C)N(CCOC(=O)/C=C/C=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-10(2)13(11(3)4)7-9-16-12(15)6-5-8-14/h5-6,8,10-11H,7,9H2,1-4H3/b6-5+
InChIKeyUTFOYSKGCODXGE-AATRIKPKSA-N
MW227.30 g/mol
LogP1.40
Rot. Bonds7

About 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate

2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate (PubChem CID 170122813) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate
PubChem CID170122813
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate
SMILESCC(C)N(CCOC(=O)/C=C/C=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-10(2)13(11(3)4)7-9-16-12(15)6-5-8-14/h5-6,8,10-11H,7,9H2,1-4H3/b6-5+
InChIKeyUTFOYSKGCODXGE-AATRIKPKSA-N
XLogP1.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate (CID 170122813) is 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate is CC(C)N(CCOC(=O)/C=C/C=O)C(C)C.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate?
The InChIKey is UTFOYSKGCODXGE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(2)13(11(3)4)7-9-16-12(15)6-5-8-14/h5-6,8,10-11H,7,9H2,1-4H3/b6-5+.
What are the key properties of 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate?
2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl (E)-4-oxobut-2-enoate is sourced from PubChem (CID 170122813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).