1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane

C13H29NO3 — CID 142368417

IUPAC1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane
SMILESCC.CC(=O)COCCCOCCCCCN
InChIInChI=1S/C11H23NO3.C2H6/c1-11(13)10-15-9-5-8-14-7-4-2-3-6-12;1-2/h2-10,12H2,1H3;1-2H3
InChIKeyYFWWVAJBHKHCAD-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.15
Rot. Bonds11

About 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane

1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane (PubChem CID 142368417) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane.

Molecular Properties

Compound Name1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane
PubChem CID142368417
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Name1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane
SMILESCC.CC(=O)COCCCOCCCCCN
InChIInChI=1S/C11H23NO3.C2H6/c1-11(13)10-15-9-5-8-14-7-4-2-3-6-12;1-2/h2-10,12H2,1H3;1-2H3
InChIKeyYFWWVAJBHKHCAD-UHFFFAOYSA-N
XLogP2.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane?
The IUPAC name of 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane (CID 142368417) is 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane.
What is the SMILES notation for 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane?
The canonical SMILES for 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane is CC.CC(=O)COCCCOCCCCCN.
What is the InChIKey of 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane?
The InChIKey is YFWWVAJBHKHCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3.C2H6/c1-11(13)10-15-9-5-8-14-7-4-2-3-6-12;1-2/h2-10,12H2,1H3;1-2H3.
What are the key properties of 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane?
1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane has a molecular weight of 247.38 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-aminopentoxy)propoxy]propan-2-one;ethane is sourced from PubChem (CID 142368417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).