2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate

C20H35NO4 — CID 91930382

IUPAC2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate
SMILESCC(=O)CCCCCCC1(CCOC(C)=O)COC2(CCCCC2)N1
InChIInChI=1S/C20H35NO4/c1-17(22)10-6-3-4-7-11-19(14-15-24-18(2)23)16-25-20(21-19)12-8-5-9-13-20/h21H,3-16H2,1-2H3
InChIKeyOGMQIUTZULBMJR-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.89
Rot. Bonds10

About 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate

2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate (PubChem CID 91930382) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate
PubChem CID91930382
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate
SMILESCC(=O)CCCCCCC1(CCOC(C)=O)COC2(CCCCC2)N1
InChIInChI=1S/C20H35NO4/c1-17(22)10-6-3-4-7-11-19(14-15-24-18(2)23)16-25-20(21-19)12-8-5-9-13-20/h21H,3-16H2,1-2H3
InChIKeyOGMQIUTZULBMJR-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate?
The IUPAC name of 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate (CID 91930382) is 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate.
What is the SMILES notation for 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate?
The canonical SMILES for 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate is CC(=O)CCCCCCC1(CCOC(C)=O)COC2(CCCCC2)N1.
What is the InChIKey of 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate?
The InChIKey is OGMQIUTZULBMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4/c1-17(22)10-6-3-4-7-11-19(14-15-24-18(2)23)16-25-20(21-19)12-8-5-9-13-20/h21H,3-16H2,1-2H3.
What are the key properties of 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate?
2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate has a molecular weight of 353.50 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-oxooctyl)-1-oxa-4-azaspiro[4.5]decan-3-yl]ethyl acetate is sourced from PubChem (CID 91930382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).