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

C22H39NO4 — CID 70684243

IUPACdodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-14-19-27-22(26)15-12-11-13-18-23-20(24)16-17-21(23)25/h2-19H2,1H3
InChIKeyCLKMJUYJECCZRU-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.16
Rot. Bonds17

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

dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate (PubChem CID 70684243) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate.

Molecular Properties

Compound Namedodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
PubChem CID70684243
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Namedodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
SMILESCCCCCCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O
InChIInChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-14-19-27-22(26)15-12-11-13-18-23-20(24)16-17-21(23)25/h2-19H2,1H3
InChIKeyCLKMJUYJECCZRU-UHFFFAOYSA-N
XLogP5.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Decyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837637
Undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
Nonyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 70682128
Hexyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 70686386
Octyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 70686387
Heptyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 70696783
2-(2-Oxopyrrolidin-1-yl)ethyl decanoate
CID 42634625
Ethyl 7-oxo-7-pyrrolidin-1-ylheptanoate
CID 12417232
Methyl 9-oxo-9-(pyrrolidin-1-yl)nonanoate
CID 135391102
1,16-Hexadecanedicarboxylic acid,methyl ester,pyrrolidide
CID 574713
Succinic acid, monoamide, N,N-dihexyl-, octyl ester
CID 91702945
Adipic acid, monoamide, N,N-dihexyl-, heptyl ester
CID 91705299

Frequently Asked Questions

What is the IUPAC name of dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The IUPAC name of dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate (CID 70684243) is dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate.
What is the SMILES notation for dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The canonical SMILES for dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate is CCCCCCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O.
What is the InChIKey of dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
The InChIKey is CLKMJUYJECCZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-2-3-4-5-6-7-8-9-10-14-19-27-22(26)15-12-11-13-18-23-20(24)16-17-21(23)25/h2-19H2,1H3.
What are the key properties of dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate?
dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate has a molecular weight of 381.56 g/mol, XLogP of 5.16, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 70684243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).