ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one

C8H15NO2 — CID 143020768

IUPACethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one
SMILESC=C(O)C(=O)/C=C\NC.CC
InChIInChI=1S/C6H9NO2.C2H6/c1-5(8)6(9)3-4-7-2;1-2/h3-4,7-8H,1H2,2H3;1-2H3/b4-3-;
InChIKeyLCBXENMPANGIOQ-LNKPDPKZSA-N
MW157.21 g/mol
LogP1.39
Rot. Bonds3

About ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one

ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one (PubChem CID 143020768) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one.

Molecular Properties

Compound Nameethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one
PubChem CID143020768
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one
SMILESC=C(O)C(=O)/C=C\NC.CC
InChIInChI=1S/C6H9NO2.C2H6/c1-5(8)6(9)3-4-7-2;1-2/h3-4,7-8H,1H2,2H3;1-2H3/b4-3-;
InChIKeyLCBXENMPANGIOQ-LNKPDPKZSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one?
The IUPAC name of ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one (CID 143020768) is ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one.
What is the SMILES notation for ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one?
The canonical SMILES for ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one is C=C(O)C(=O)/C=C\NC.CC.
What is the InChIKey of ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one?
The InChIKey is LCBXENMPANGIOQ-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H9NO2.C2H6/c1-5(8)6(9)3-4-7-2;1-2/h3-4,7-8H,1H2,2H3;1-2H3/b4-3-;.
What are the key properties of ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one?
ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one has a molecular weight of 157.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z)-4-hydroxy-1-(methylamino)penta-1,4-dien-3-one is sourced from PubChem (CID 143020768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).