4-(3-hydroxypropylimino)pentan-2-one

C8H15NO2 — CID 139343074

IUPAC4-(3-hydroxypropylimino)pentan-2-one
SMILESCC(=O)C/C(C)=N/CCCO
InChIInChI=1S/C8H15NO2/c1-7(6-8(2)11)9-4-3-5-10/h10H,3-6H2,1-2H3/b9-7+
InChIKeyULVULHGZEWTBBS-VQHVLOKHSA-N
MW157.21 g/mol
LogP0.81
Rot. Bonds5

About 4-(3-hydroxypropylimino)pentan-2-one

4-(3-hydroxypropylimino)pentan-2-one (PubChem CID 139343074) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 4-(3-hydroxypropylimino)pentan-2-one.

Molecular Properties

Compound Name4-(3-hydroxypropylimino)pentan-2-one
PubChem CID139343074
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name4-(3-hydroxypropylimino)pentan-2-one
SMILESCC(=O)C/C(C)=N/CCCO
InChIInChI=1S/C8H15NO2/c1-7(6-8(2)11)9-4-3-5-10/h10H,3-6H2,1-2H3/b9-7+
InChIKeyULVULHGZEWTBBS-VQHVLOKHSA-N
XLogP0.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-hydroxypropylimino)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylimino)pentan-2-one?
The IUPAC name of 4-(3-hydroxypropylimino)pentan-2-one (CID 139343074) is 4-(3-hydroxypropylimino)pentan-2-one.
What is the SMILES notation for 4-(3-hydroxypropylimino)pentan-2-one?
The canonical SMILES for 4-(3-hydroxypropylimino)pentan-2-one is CC(=O)C/C(C)=N/CCCO.
What is the InChIKey of 4-(3-hydroxypropylimino)pentan-2-one?
The InChIKey is ULVULHGZEWTBBS-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(6-8(2)11)9-4-3-5-10/h10H,3-6H2,1-2H3/b9-7+.
What are the key properties of 4-(3-hydroxypropylimino)pentan-2-one?
4-(3-hydroxypropylimino)pentan-2-one has a molecular weight of 157.21 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylimino)pentan-2-one is sourced from PubChem (CID 139343074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).