benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate

C29H45NO4 — CID 135350418

IUPACbenzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
SMILESO=C(CCCCCCCCCCCCCCCCCN1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C29H45NO4/c31-27-22-23-28(32)30(27)24-18-13-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29(33)34-25-26-19-15-14-16-20-26/h14-16,19-20H,1-13,17-18,21-25H2
InChIKeyUORVKNKTIGPKPF-UHFFFAOYSA-N
MW471.68 g/mol
LogP7.12
Rot. Bonds20

About benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate

benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate (PubChem CID 135350418) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate.

Molecular Properties

Compound Namebenzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
PubChem CID135350418
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Namebenzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
SMILESO=C(CCCCCCCCCCCCCCCCCN1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C29H45NO4/c31-27-22-23-28(32)30(27)24-18-13-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29(33)34-25-26-19-15-14-16-20-26/h14-16,19-20H,1-13,17-18,21-25H2
InChIKeyUORVKNKTIGPKPF-UHFFFAOYSA-N
XLogP7.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
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

26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 7-[(2-oxo-3,4-dihydroquinolin-1-yl)oxy]heptanoate
CID 70553378
1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate
CID 167194469
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-aminooxypentanoate
CID 71521535

Frequently Asked Questions

What is the IUPAC name of benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate?
The IUPAC name of benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate (CID 135350418) is benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate.
What is the SMILES notation for benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate?
The canonical SMILES for benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate is O=C(CCCCCCCCCCCCCCCCCN1C(=O)CCC1=O)OCc1ccccc1.
What is the InChIKey of benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate?
The InChIKey is UORVKNKTIGPKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4/c31-27-22-23-28(32)30(27)24-18-13-11-9-7-5-3-1-2-4-6-8-10-12-17-21-29(33)34-25-26-19-15-14-16-20-26/h14-16,19-20H,1-13,17-18,21-25H2.
What are the key properties of benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate?
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate has a molecular weight of 471.68 g/mol, XLogP of 7.12, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate is sourced from PubChem (CID 135350418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).