1-(2-aminoethoxy)-7-hydroxyheptan-4-one

C9H19NO3 — CID 161419100

IUPAC1-(2-aminoethoxy)-7-hydroxyheptan-4-one
SMILESNCCOCCCC(=O)CCCO
InChIInChI=1S/C9H19NO3/c10-5-8-13-7-2-4-9(12)3-1-6-11/h11H,1-8,10H2
InChIKeyVNLBOYRVBJHINX-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.08
Rot. Bonds9

About 1-(2-aminoethoxy)-7-hydroxyheptan-4-one

1-(2-aminoethoxy)-7-hydroxyheptan-4-one (PubChem CID 161419100) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 1-(2-aminoethoxy)-7-hydroxyheptan-4-one.

Molecular Properties

Compound Name1-(2-aminoethoxy)-7-hydroxyheptan-4-one
PubChem CID161419100
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name1-(2-aminoethoxy)-7-hydroxyheptan-4-one
SMILESNCCOCCCC(=O)CCCO
InChIInChI=1S/C9H19NO3/c10-5-8-13-7-2-4-9(12)3-1-6-11/h11H,1-8,10H2
InChIKeyVNLBOYRVBJHINX-UHFFFAOYSA-N
XLogP0.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Aminoethoxy)-7-[2-(3-hydroxypropoxy)ethoxy]heptan-4-one
CID 58091032
7-(2-Aminoethoxy)heptan-1-ol
CID 140257032
6-(2-Aminoethoxy)hexan-3-one
CID 158645779

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethoxy)-7-hydroxyheptan-4-one?
The IUPAC name of 1-(2-aminoethoxy)-7-hydroxyheptan-4-one (CID 161419100) is 1-(2-aminoethoxy)-7-hydroxyheptan-4-one.
What is the SMILES notation for 1-(2-aminoethoxy)-7-hydroxyheptan-4-one?
The canonical SMILES for 1-(2-aminoethoxy)-7-hydroxyheptan-4-one is NCCOCCCC(=O)CCCO.
What is the InChIKey of 1-(2-aminoethoxy)-7-hydroxyheptan-4-one?
The InChIKey is VNLBOYRVBJHINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c10-5-8-13-7-2-4-9(12)3-1-6-11/h11H,1-8,10H2.
What are the key properties of 1-(2-aminoethoxy)-7-hydroxyheptan-4-one?
1-(2-aminoethoxy)-7-hydroxyheptan-4-one has a molecular weight of 189.25 g/mol, XLogP of 0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethoxy)-7-hydroxyheptan-4-one is sourced from PubChem (CID 161419100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).