dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate

C27H46N2O5 — CID 52948608

IUPACdodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O
InChIInChI=1S/C27H46N2O5/c1-2-3-4-5-6-7-8-9-10-15-22-34-27(33)23(28-20-14-12-17-24(28)30)16-11-13-21-29-25(31)18-19-26(29)32/h23H,2-22H2,1H3
InChIKeyTUTUXKXHPYOMBX-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.15
Rot. Bonds18

About dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate

dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate (PubChem CID 52948608) has the molecular formula C27H46N2O5 and a molecular weight of 478.67 g/mol. Its IUPAC name is dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate.

Molecular Properties

Compound Namedodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
PubChem CID52948608
Molecular FormulaC27H46N2O5
Molecular Weight478.67 g/mol
Exact Mass478.34
IUPAC Namedodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O
InChIInChI=1S/C27H46N2O5/c1-2-3-4-5-6-7-8-9-10-15-22-34-27(33)23(28-20-14-12-17-24(28)30)16-11-13-21-29-25(31)18-19-26(29)32/h23H,2-22H2,1H3
InChIKeyTUTUXKXHPYOMBX-UHFFFAOYSA-N
XLogP5.15
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Undecyl-6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 50899262
Hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 50899263
Hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
CID 50899264
Octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
CID 52942613
Decyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
CID 52942907
Ethyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52944815
Ethyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
CID 52944863
Octyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52946088
Decyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52946115
Nonyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
CID 52946228
Undecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-morpholin-4-ylhexanoate
CID 52946316
Nonyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
CID 52947359

Frequently Asked Questions

What is the IUPAC name of dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
The IUPAC name of dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate (CID 52948608) is dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate.
What is the SMILES notation for dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
The canonical SMILES for dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate is CCCCCCCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O.
What is the InChIKey of dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
The InChIKey is TUTUXKXHPYOMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O5/c1-2-3-4-5-6-7-8-9-10-15-22-34-27(33)23(28-20-14-12-17-24(28)30)16-11-13-21-29-25(31)18-19-26(29)32/h23H,2-22H2,1H3.
What are the key properties of dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate has a molecular weight of 478.67 g/mol, XLogP of 5.15, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate is sourced from PubChem (CID 52948608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).