4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide

C12H22N2O3 — CID 146480225

IUPAC4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide
SMILESCC(=O)CCC/C(C)=N/NC(=O)CCC(C)O
InChIInChI=1S/C12H22N2O3/c1-9(5-4-6-10(2)15)13-14-12(17)8-7-11(3)16/h11,16H,4-8H2,1-3H3,(H,14,17)/b13-9+
InChIKeyJDJYHDBVSMGCNV-UKTHLTGXSA-N
MW242.32 g/mol
LogP1.40
Rot. Bonds8

About 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide

4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide (PubChem CID 146480225) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide.

Molecular Properties

Compound Name4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide
PubChem CID146480225
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide
SMILESCC(=O)CCC/C(C)=N/NC(=O)CCC(C)O
InChIInChI=1S/C12H22N2O3/c1-9(5-4-6-10(2)15)13-14-12(17)8-7-11(3)16/h11,16H,4-8H2,1-3H3,(H,14,17)/b13-9+
InChIKeyJDJYHDBVSMGCNV-UKTHLTGXSA-N
XLogP1.40
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide?
The IUPAC name of 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide (CID 146480225) is 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide.
What is the SMILES notation for 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide?
The canonical SMILES for 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide is CC(=O)CCC/C(C)=N/NC(=O)CCC(C)O.
What is the InChIKey of 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide?
The InChIKey is JDJYHDBVSMGCNV-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(5-4-6-10(2)15)13-14-12(17)8-7-11(3)16/h11,16H,4-8H2,1-3H3,(H,14,17)/b13-9+.
What are the key properties of 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide?
4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide has a molecular weight of 242.32 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide is sourced from PubChem (CID 146480225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).