didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate

C33H61NO5 — CID 152827058

IUPACdidecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate
SMILESCCCCCCCCCCOC(=O)C(C)C(CCC(C)N1CCCC1=O)C(=O)OCCCCCCCCCC
InChIInChI=1S/C33H61NO5/c1-5-7-9-11-13-15-17-19-26-38-32(36)29(4)30(24-23-28(3)34-25-21-22-31(34)35)33(37)39-27-20-18-16-14-12-10-8-6-2/h28-30H,5-27H2,1-4H3
InChIKeySVHJABONZJKYMD-UHFFFAOYSA-N
MW551.85 g/mol
LogP8.40
Rot. Bonds25

About didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate

didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate (PubChem CID 152827058) has the molecular formula C33H61NO5 and a molecular weight of 551.85 g/mol. Its IUPAC name is didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate.

Molecular Properties

Compound Namedidecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate
PubChem CID152827058
Molecular FormulaC33H61NO5
Molecular Weight551.85 g/mol
Exact Mass551.45
IUPAC Namedidecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate
SMILESCCCCCCCCCCOC(=O)C(C)C(CCC(C)N1CCCC1=O)C(=O)OCCCCCCCCCC
InChIInChI=1S/C33H61NO5/c1-5-7-9-11-13-15-17-19-26-38-32(36)29(4)30(24-23-28(3)34-25-21-22-31(34)35)33(37)39-27-20-18-16-14-12-10-8-6-2/h28-30H,5-27H2,1-4H3
InChIKeySVHJABONZJKYMD-UHFFFAOYSA-N
XLogP8.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.85
LogP ≤ 58.40
H-Bond Donors ≤ 50
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 didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate?
The IUPAC name of didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate (CID 152827058) is didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate.
What is the SMILES notation for didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate?
The canonical SMILES for didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate is CCCCCCCCCCOC(=O)C(C)C(CCC(C)N1CCCC1=O)C(=O)OCCCCCCCCCC.
What is the InChIKey of didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate?
The InChIKey is SVHJABONZJKYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO5/c1-5-7-9-11-13-15-17-19-26-38-32(36)29(4)30(24-23-28(3)34-25-21-22-31(34)35)33(37)39-27-20-18-16-14-12-10-8-6-2/h28-30H,5-27H2,1-4H3.
What are the key properties of didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate?
didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate has a molecular weight of 551.85 g/mol, XLogP of 8.40, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 2-methyl-3-[3-(2-oxopyrrolidin-1-yl)butyl]butanedioate is sourced from PubChem (CID 152827058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).