2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone

C13H23NO4 — CID 116590914

IUPAC2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone
SMILESNCCOCC(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H23NO4/c14-4-8-17-10-12(15)11-1-5-18-13(9-11)2-6-16-7-3-13/h11H,1-10,14H2
InChIKeyWJHRUWJHTSBJNW-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.51
Rot. Bonds5

About 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone

2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone (PubChem CID 116590914) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone
PubChem CID116590914
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone
SMILESNCCOCC(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H23NO4/c14-4-8-17-10-12(15)11-1-5-18-13(9-11)2-6-16-7-3-13/h11H,1-10,14H2
InChIKeyWJHRUWJHTSBJNW-UHFFFAOYSA-N
XLogP0.51
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 114032509
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-ethoxypropan-1-one
CID 105116599
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-propoxypropan-1-one
CID 105116596
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-propoxyethanone
CID 79922148
2-(2-aminoethoxy)-1-cyclopropylethanone
CID 116591061
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyrrolidin-3-ylethanone
CID 116583409
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-piperidin-4-ylpropan-1-one
CID 116563375
2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one
CID 116610863
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-pyrrolidin-3-ylpropan-1-one
CID 116605977
2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one
CID 116597911
4-ethoxy-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 105119058

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone?
The IUPAC name of 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone (CID 116590914) is 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone.
What is the SMILES notation for 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone?
The canonical SMILES for 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone is NCCOCC(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone?
The InChIKey is WJHRUWJHTSBJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c14-4-8-17-10-12(15)11-1-5-18-13(9-11)2-6-16-7-3-13/h11H,1-10,14H2.
What are the key properties of 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone?
2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone has a molecular weight of 257.33 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)ethanone is sourced from PubChem (CID 116590914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).