2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate

C31H55NO4 — CID 68803197

IUPAC2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)OCC(CC)CCCC)CC1=O
InChIInChI=1S/C31H55NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(33)32-25-28(24-30(32)34)31(35)36-26-27(6-3)22-8-5-2/h14-15,27-28H,4-13,16-26H2,1-3H3
InChIKeyKFIYJLAIYFQTNQ-UHFFFAOYSA-N
MW505.78 g/mol
LogP8.16
Rot. Bonds22

About 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate

2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 68803197) has the molecular formula C31H55NO4 and a molecular weight of 505.78 g/mol. Its IUPAC name is 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
PubChem CID68803197
Molecular FormulaC31H55NO4
Molecular Weight505.78 g/mol
Exact Mass505.41
IUPAC Name2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)OCC(CC)CCCC)CC1=O
InChIInChI=1S/C31H55NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(33)32-25-28(24-30(32)34)31(35)36-26-27(6-3)22-8-5-2/h14-15,27-28H,4-13,16-26H2,1-3H3
InChIKeyKFIYJLAIYFQTNQ-UHFFFAOYSA-N
XLogP8.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.78
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate (CID 68803197) is 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)OCC(CC)CCCC)CC1=O.
What is the InChIKey of 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KFIYJLAIYFQTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55NO4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29(33)32-25-28(24-30(32)34)31(35)36-26-27(6-3)22-8-5-2/h14-15,27-28H,4-13,16-26H2,1-3H3.
What are the key properties of 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate?
2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 505.78 g/mol, XLogP of 8.16, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 68803197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).