3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one

C10H19NO4 — CID 123897609

IUPAC3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one
SMILESCC(=O)COCCCCC(N)C(=O)CO
InChIInChI=1S/C10H19NO4/c1-8(13)7-15-5-3-2-4-9(11)10(14)6-12/h9,12H,2-7,11H2,1H3
InChIKeyWZHYLCHTJQHELY-UHFFFAOYSA-N
MW217.26 g/mol
LogP-0.35
Rot. Bonds9

About 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one

3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one (PubChem CID 123897609) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one.

Molecular Properties

Compound Name3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one
PubChem CID123897609
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one
SMILESCC(=O)COCCCCC(N)C(=O)CO
InChIInChI=1S/C10H19NO4/c1-8(13)7-15-5-3-2-4-9(11)10(14)6-12/h9,12H,2-7,11H2,1H3
InChIKeyWZHYLCHTJQHELY-UHFFFAOYSA-N
XLogP-0.35
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-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 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one?
The IUPAC name of 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one (CID 123897609) is 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one.
What is the SMILES notation for 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one?
The canonical SMILES for 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one is CC(=O)COCCCCC(N)C(=O)CO.
What is the InChIKey of 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one?
The InChIKey is WZHYLCHTJQHELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4/c1-8(13)7-15-5-3-2-4-9(11)10(14)6-12/h9,12H,2-7,11H2,1H3.
What are the key properties of 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one?
3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one has a molecular weight of 217.26 g/mol, XLogP of -0.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-hydroxy-7-(2-oxopropoxy)heptan-2-one is sourced from PubChem (CID 123897609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).