butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C23H37N3O9 — CID 121434003

IUPACbutyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCCC)c(=O)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C23H37N3O9/c1-6-8-14-33-17(27)10-12-24-20(30)25(13-11-18(28)34-15-9-7-2)22(32)26(21(24)31)16-19(29)35-23(3,4)5/h6-16H2,1-5H3
InChIKeyXFQVIKOYKICEQL-UHFFFAOYSA-N
MW499.56 g/mol
LogP0.98
Rot. Bonds14

About butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 121434003) has the molecular formula C23H37N3O9 and a molecular weight of 499.56 g/mol. Its IUPAC name is butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID121434003
Molecular FormulaC23H37N3O9
Molecular Weight499.56 g/mol
Exact Mass499.25
IUPAC Namebutyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCCC)c(=O)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C23H37N3O9/c1-6-8-14-33-17(27)10-12-24-20(30)25(13-11-18(28)34-15-9-7-2)22(32)26(21(24)31)16-19(29)35-23(3,4)5/h6-16H2,1-5H3
InChIKeyXFQVIKOYKICEQL-UHFFFAOYSA-N
XLogP0.98
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 121434003) is butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is CCCCOC(=O)CCn1c(=O)n(CCC(=O)OCCCC)c(=O)n(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is XFQVIKOYKICEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O9/c1-6-8-14-33-17(27)10-12-24-20(30)25(13-11-18(28)34-15-9-7-2)22(32)26(21(24)31)16-19(29)35-23(3,4)5/h6-16H2,1-5H3.
What are the key properties of butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 499.56 g/mol, XLogP of 0.98, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-(3-butoxy-3-oxopropyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 121434003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).