4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one

C9H17NO2 — CID 90917997

IUPAC4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one
SMILESCCC(O)C(=O)CCN=C(C)C
InChIInChI=1S/C9H17NO2/c1-4-8(11)9(12)5-6-10-7(2)3/h8,11H,4-6H2,1-3H3
InChIKeyRIJYJPDZYUVSMV-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.20
Rot. Bonds5

About 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one

4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one (PubChem CID 90917997) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one.

Molecular Properties

Compound Name4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one
PubChem CID90917997
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one
SMILESCCC(O)C(=O)CCN=C(C)C
InChIInChI=1S/C9H17NO2/c1-4-8(11)9(12)5-6-10-7(2)3/h8,11H,4-6H2,1-3H3
InChIKeyRIJYJPDZYUVSMV-UHFFFAOYSA-N
XLogP1.20
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one?
The IUPAC name of 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one (CID 90917997) is 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one.
What is the SMILES notation for 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one?
The canonical SMILES for 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one is CCC(O)C(=O)CCN=C(C)C.
What is the InChIKey of 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one?
The InChIKey is RIJYJPDZYUVSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-8(11)9(12)5-6-10-7(2)3/h8,11H,4-6H2,1-3H3.
What are the key properties of 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one?
4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one has a molecular weight of 171.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(propan-2-ylideneamino)hexan-3-one is sourced from PubChem (CID 90917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).