5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid

C13H16N2O6 — CID 135636308

IUPAC5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid
SMILESC/C(=N\NC(=O)CCCC(=O)O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C13H16N2O6/c1-7-6-9(16)12(13(20)21-7)8(2)14-15-10(17)4-3-5-11(18)19/h6,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)/b14-8+
InChIKeyCYJAWMJGNLMFHV-RIYZIHGNSA-N
MW296.28 g/mol
LogP0.75
Rot. Bonds6

About 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid

5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid (PubChem CID 135636308) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid
PubChem CID135636308
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid
SMILESC/C(=N\NC(=O)CCCC(=O)O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C13H16N2O6/c1-7-6-9(16)12(13(20)21-7)8(2)14-15-10(17)4-3-5-11(18)19/h6,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)/b14-8+
InChIKeyCYJAWMJGNLMFHV-RIYZIHGNSA-N
XLogP0.75
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-phenylpropanamide
CID 135464797
4-(2,4-dichlorophenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]butanamide
CID 135647724
6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
CID 121003459
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]cyclopropanecarboxamide
CID 136672399
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
CID 71527239
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294
2-(4-chloro-2-methylphenoxy)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetamide
CID 135679163
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
CID 135679501
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid?
The IUPAC name of 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid (CID 135636308) is 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid is C/C(=N\NC(=O)CCCC(=O)O)c1c(O)cc(C)oc1=O.
What is the InChIKey of 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid?
The InChIKey is CYJAWMJGNLMFHV-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-7-6-9(16)12(13(20)21-7)8(2)14-15-10(17)4-3-5-11(18)19/h6,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)/b14-8+.
What are the key properties of 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid?
5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid is sourced from PubChem (CID 135636308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).