1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate

C29H43NO6 — CID 58419211

IUPAC1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate
SMILESO=C(CCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C29H43NO6/c31-26-22-23-27(32)30(26)36-29(34)21-17-12-10-8-6-4-2-1-3-5-7-9-11-16-20-28(33)35-24-25-18-14-13-15-19-25/h13-15,18-19H,1-12,16-17,20-24H2
InChIKeyZMSPORBEWWUAJR-UHFFFAOYSA-N
MW501.66 g/mol
LogP6.58
Rot. Bonds20

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

1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate (PubChem CID 58419211) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate.

Molecular Properties

Compound Name1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate
PubChem CID58419211
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate
SMILESO=C(CCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIInChI=1S/C29H43NO6/c31-26-22-23-27(32)30(26)36-29(34)21-17-12-10-8-6-4-2-1-3-5-7-9-11-16-20-28(33)35-24-25-18-14-13-15-19-25/h13-15,18-19H,1-12,16-17,20-24H2
InChIKeyZMSPORBEWWUAJR-UHFFFAOYSA-N
XLogP6.58
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate?
The IUPAC name of 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate (CID 58419211) is 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate.
What is the SMILES notation for 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate?
The canonical SMILES for 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate is O=C(CCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate?
The InChIKey is ZMSPORBEWWUAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO6/c31-26-22-23-27(32)30(26)36-29(34)21-17-12-10-8-6-4-2-1-3-5-7-9-11-16-20-28(33)35-24-25-18-14-13-15-19-25/h13-15,18-19H,1-12,16-17,20-24H2.
What are the key properties of 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate?
1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate has a molecular weight of 501.66 g/mol, XLogP of 6.58, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate is sourced from PubChem (CID 58419211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).