7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one

C13H23NO4 — CID 157332258

IUPAC7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one
SMILESC#COCCC(=O)CCCCOCCOCCN
InChIInChI=1S/C13H23NO4/c1-2-16-9-6-13(15)5-3-4-8-17-11-12-18-10-7-14/h1H,3-12,14H2
InChIKeyLTFZXCGXSSXDHT-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.72
Rot. Bonds13

About 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one

7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one (PubChem CID 157332258) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one.

Molecular Properties

Compound Name7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one
PubChem CID157332258
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one
SMILESC#COCCC(=O)CCCCOCCOCCN
InChIInChI=1S/C13H23NO4/c1-2-16-9-6-13(15)5-3-4-8-17-11-12-18-10-7-14/h1H,3-12,14H2
InChIKeyLTFZXCGXSSXDHT-UHFFFAOYSA-N
XLogP0.72
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]octan-3-one
CID 171850546
6-(2-aminoethoxy)hexan-3-one
CID 158645779
4-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoic acid
CID 175454355
2-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]acetic acid
CID 58544944
4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]butan-1-amine
CID 22901826
5-[2-[2-[2-(5-aminopentoxy)ethoxy]ethoxy]ethoxy]pentanoic acid
CID 137483570
2-[2-(2-aminoethoxy)ethoxy]ethanamine;butanediamide
CID 87072841
3-[2-[2-[2-[4-oxo-6-[2-[2-[2-(4-oxo-4-prop-2-ynoxybutoxy)ethoxy]ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 157083203
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
1,9-diethoxynonan-5-one
CID 150666797
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 53433573
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 119058379

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one?
The IUPAC name of 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one (CID 157332258) is 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one.
What is the SMILES notation for 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one?
The canonical SMILES for 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one is C#COCCC(=O)CCCCOCCOCCN.
What is the InChIKey of 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one?
The InChIKey is LTFZXCGXSSXDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-16-9-6-13(15)5-3-4-8-17-11-12-18-10-7-14/h1H,3-12,14H2.
What are the key properties of 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one?
7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one has a molecular weight of 257.33 g/mol, XLogP of 0.72, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-aminoethoxy)ethoxy]-1-ethynoxyheptan-3-one is sourced from PubChem (CID 157332258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).