benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate

C29H45NO4 — CID 175852678

IUPACbenzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OCc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C29H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(30-27(31)22-23-28(30)32)29(33)34-24-25-19-16-15-17-20-25/h15-17,19-20,26H,2-14,18,21-24H2,1H3
InChIKeyDFBJXSSENZFKIM-UHFFFAOYSA-N
MW471.68 g/mol
LogP7.12
Rot. Bonds19

About benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate

benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate (PubChem CID 175852678) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate.

Molecular Properties

Compound Namebenzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
PubChem CID175852678
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Namebenzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OCc1ccccc1)N1C(=O)CCC1=O
InChIInChI=1S/C29H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(30-27(31)22-23-28(30)32)29(33)34-24-25-19-16-15-17-20-25/h15-17,19-20,26H,2-14,18,21-24H2,1H3
InChIKeyDFBJXSSENZFKIM-UHFFFAOYSA-N
XLogP7.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 57.12
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

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CID 129279401
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CID 139390218
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benzyl 2-phenylheptanoate
CID 175026183
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CID 86740497
benzyl 2,5-dimethyltetradecanoate
CID 177381525
benzyl 2-butylhexanoate
CID 175287311
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CID 10763243
2-hydroxy-12-phenylmethoxyoctadecanoic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate?
The IUPAC name of benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate (CID 175852678) is benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate.
What is the SMILES notation for benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate?
The canonical SMILES for benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate is CCCCCCCCCCCCCCCCC(C(=O)OCc1ccccc1)N1C(=O)CCC1=O.
What is the InChIKey of benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate?
The InChIKey is DFBJXSSENZFKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26(30-27(31)22-23-28(30)32)29(33)34-24-25-19-16-15-17-20-25/h15-17,19-20,26H,2-14,18,21-24H2,1H3.
What are the key properties of benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate?
benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate has a molecular weight of 471.68 g/mol, XLogP of 7.12, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate is sourced from PubChem (CID 175852678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).