but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one

C15H21NO5 — CID 67880251

IUPACbut-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1=CCN(CC)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H17NO.C4H4O4/c1-3-5-11(13)10-6-8-12(4-2)9-7-10;5-3(6)1-2-4(7)8/h3,6H,1,4-5,7-9H2,2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAXDTTWAUVSXGNZ-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.50
Rot. Bonds6

About but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one

but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one (PubChem CID 67880251) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one
PubChem CID67880251
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Namebut-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1=CCN(CC)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H17NO.C4H4O4/c1-3-5-11(13)10-6-8-12(4-2)9-7-10;5-3(6)1-2-4(7)8/h3,6H,1,4-5,7-9H2,2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAXDTTWAUVSXGNZ-UHFFFAOYSA-N
XLogP1.50
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one?
The IUPAC name of but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one (CID 67880251) is but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one.
What is the SMILES notation for but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one?
The canonical SMILES for but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one is C=CCC(=O)C1=CCN(CC)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one?
The InChIKey is AXDTTWAUVSXGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.C4H4O4/c1-3-5-11(13)10-6-8-12(4-2)9-7-10;5-3(6)1-2-4(7)8/h3,6H,1,4-5,7-9H2,2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one?
but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one has a molecular weight of 295.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-1-one is sourced from PubChem (CID 67880251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).