3-(5-aminopentoxy)butan-2-one

C9H19NO2 — CID 82352874

IUPAC3-(5-aminopentoxy)butan-2-one
SMILESCC(=O)C(C)OCCCCCN
InChIInChI=1S/C9H19NO2/c1-8(11)9(2)12-7-5-3-4-6-10/h9H,3-7,10H2,1-2H3
InChIKeyIBGBIRZXUXOMAZ-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.11
Rot. Bonds7

About 3-(5-aminopentoxy)butan-2-one

3-(5-aminopentoxy)butan-2-one (PubChem CID 82352874) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-(5-aminopentoxy)butan-2-one.

Molecular Properties

Compound Name3-(5-aminopentoxy)butan-2-one
PubChem CID82352874
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-(5-aminopentoxy)butan-2-one
SMILESCC(=O)C(C)OCCCCCN
InChIInChI=1S/C9H19NO2/c1-8(11)9(2)12-7-5-3-4-6-10/h9H,3-7,10H2,1-2H3
InChIKeyIBGBIRZXUXOMAZ-UHFFFAOYSA-N
XLogP1.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-aminopentoxy)butan-2-one?
The IUPAC name of 3-(5-aminopentoxy)butan-2-one (CID 82352874) is 3-(5-aminopentoxy)butan-2-one.
What is the SMILES notation for 3-(5-aminopentoxy)butan-2-one?
The canonical SMILES for 3-(5-aminopentoxy)butan-2-one is CC(=O)C(C)OCCCCCN.
What is the InChIKey of 3-(5-aminopentoxy)butan-2-one?
The InChIKey is IBGBIRZXUXOMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-8(11)9(2)12-7-5-3-4-6-10/h9H,3-7,10H2,1-2H3.
What are the key properties of 3-(5-aminopentoxy)butan-2-one?
3-(5-aminopentoxy)butan-2-one has a molecular weight of 173.26 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-aminopentoxy)butan-2-one is sourced from PubChem (CID 82352874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).