2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid

C14H19NO6 — CID 135539843

IUPAC2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid
SMILESCOC(=O)CC/C(=N\C(C)C(=O)O)C1=C(O)CCCC1=O
InChIInChI=1S/C14H19NO6/c1-8(14(19)20)15-9(6-7-12(18)21-2)13-10(16)4-3-5-11(13)17/h8,16H,3-7H2,1-2H3,(H,19,20)/b15-9+
InChIKeyOCTPVHLQJBSNJB-OQLLNIDSSA-N
MW297.31 g/mol
LogP1.42
Rot. Bonds6

About 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid

2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid (PubChem CID 135539843) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid
PubChem CID135539843
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid
SMILESCOC(=O)CC/C(=N\C(C)C(=O)O)C1=C(O)CCCC1=O
InChIInChI=1S/C14H19NO6/c1-8(14(19)20)15-9(6-7-12(18)21-2)13-10(16)4-3-5-11(13)17/h8,16H,3-7H2,1-2H3,(H,19,20)/b15-9+
InChIKeyOCTPVHLQJBSNJB-OQLLNIDSSA-N
XLogP1.42
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid?
The IUPAC name of 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid (CID 135539843) is 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid?
The canonical SMILES for 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid is COC(=O)CC/C(=N\C(C)C(=O)O)C1=C(O)CCCC1=O.
What is the InChIKey of 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid?
The InChIKey is OCTPVHLQJBSNJB-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H19NO6/c1-8(14(19)20)15-9(6-7-12(18)21-2)13-10(16)4-3-5-11(13)17/h8,16H,3-7H2,1-2H3,(H,19,20)/b15-9+.
What are the key properties of 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid?
2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-4-methoxy-4-oxobutylidene]amino]propanoic acid is sourced from PubChem (CID 135539843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).