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

C27H47NO4 — CID 68803832

IUPAC2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)OCC(C)C)CC1=O
InChIInChI=1S/C27H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-24(20-26(28)30)27(31)32-22-23(2)3/h11-12,23-24H,4-10,13-22H2,1-3H3
InChIKeySIYRCGCGXCBABE-UHFFFAOYSA-N
MW449.68 g/mol
LogP6.60
Rot. Bonds18

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

2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 68803832) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is 2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
PubChem CID68803832
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Name2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)OCC(C)C)CC1=O
InChIInChI=1S/C27H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-24(20-26(28)30)27(31)32-22-23(2)3/h11-12,23-24H,4-10,13-22H2,1-3H3
InChIKeySIYRCGCGXCBABE-UHFFFAOYSA-N
XLogP6.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.60
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-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate (CID 68803832) is 2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate is CCCCCCCCC=CCCCCCCCC(=O)N1CC(C(=O)OCC(C)C)CC1=O.
What is the InChIKey of 2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SIYRCGCGXCBABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-24(20-26(28)30)27(31)32-22-23(2)3/h11-12,23-24H,4-10,13-22H2,1-3H3.
What are the key properties of 2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate?
2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 449.68 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-octadec-9-enoyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 68803832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).