2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate

C31H57NO3 — CID 68803193

IUPAC2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OCC(CC)CCCC)CC1=O
InChIInChI=1S/C31H57NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-32-26-29(25-30(32)33)31(34)35-27-28(6-3)23-8-5-2/h14-15,28-29H,4-13,16-27H2,1-3H3/b15-14-
InChIKeyCOXGIVWNYAIYOE-PFONDFGASA-N
MW491.80 g/mol
LogP8.63
Rot. Bonds23

About 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate

2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 68803193) has the molecular formula C31H57NO3 and a molecular weight of 491.80 g/mol. Its IUPAC name is 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID68803193
Molecular FormulaC31H57NO3
Molecular Weight491.80 g/mol
Exact Mass491.43
IUPAC Name2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OCC(CC)CCCC)CC1=O
InChIInChI=1S/C31H57NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-32-26-29(25-30(32)33)31(34)35-27-28(6-3)23-8-5-2/h14-15,28-29H,4-13,16-27H2,1-3H3/b15-14-
InChIKeyCOXGIVWNYAIYOE-PFONDFGASA-N
XLogP8.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.80
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate 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 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (CID 68803193) is 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is CCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OCC(CC)CCCC)CC1=O.
What is the InChIKey of 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is COXGIVWNYAIYOE-PFONDFGASA-N. The full InChI is InChI=1S/C31H57NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-32-26-29(25-30(32)33)31(34)35-27-28(6-3)23-8-5-2/h14-15,28-29H,4-13,16-27H2,1-3H3/b15-14-.
What are the key properties of 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 491.80 g/mol, XLogP of 8.63, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 68803193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).