octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

C31H55N3O6 — CID 57074612

IUPACoctyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESCCCCCCCCOC(=O)CN1C(=O)NC2(CC(C)(C)N(CC(=O)OCCCCCCCC)C(C)(C)C2)C1=O
InChIInChI=1S/C31H55N3O6/c1-7-9-11-13-15-17-19-39-25(35)21-33-27(37)31(32-28(33)38)23-29(3,4)34(30(5,6)24-31)22-26(36)40-20-18-16-14-12-10-8-2/h7-24H2,1-6H3,(H,32,38)
InChIKeySFABOTQIDBQSDW-UHFFFAOYSA-N
MW565.80 g/mol
LogP5.74
Rot. Bonds18

About octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (PubChem CID 57074612) has the molecular formula C31H55N3O6 and a molecular weight of 565.80 g/mol. Its IUPAC name is octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Nameoctyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
PubChem CID57074612
Molecular FormulaC31H55N3O6
Molecular Weight565.80 g/mol
Exact Mass565.41
IUPAC Nameoctyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
SMILESCCCCCCCCOC(=O)CN1C(=O)NC2(CC(C)(C)N(CC(=O)OCCCCCCCC)C(C)(C)C2)C1=O
InChIInChI=1S/C31H55N3O6/c1-7-9-11-13-15-17-19-39-25(35)21-33-27(37)31(32-28(33)38)23-29(3,4)34(30(5,6)24-31)22-26(36)40-20-18-16-14-12-10-8-2/h7-24H2,1-6H3,(H,32,38)
InChIKeySFABOTQIDBQSDW-UHFFFAOYSA-N
XLogP5.74
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate (CID 57074612) is octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is CCCCCCCCOC(=O)CN1C(=O)NC2(CC(C)(C)N(CC(=O)OCCCCCCCC)C(C)(C)C2)C1=O.
What is the InChIKey of octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is SFABOTQIDBQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O6/c1-7-9-11-13-15-17-19-39-25(35)21-33-27(37)31(32-28(33)38)23-29(3,4)34(30(5,6)24-31)22-26(36)40-20-18-16-14-12-10-8-2/h7-24H2,1-6H3,(H,32,38).
What are the key properties of octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate?
octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 565.80 g/mol, XLogP of 5.74, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[7,7,9,9-tetramethyl-8-(2-octoxy-2-oxoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 57074612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).