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

C27H49NO3 — CID 68803831

IUPAC2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OCC(C)C)CC1=O
InChIInChI=1S/C27H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-25(21-26(28)29)27(30)31-23-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyBDIBWMGEZXAFTF-QXMHVHEDSA-N
MW435.69 g/mol
LogP7.07
Rot. Bonds19

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

2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 68803831) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID68803831
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Name2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OCC(C)C)CC1=O
InChIInChI=1S/C27H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-25(21-26(28)29)27(30)31-23-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyBDIBWMGEZXAFTF-QXMHVHEDSA-N
XLogP7.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (CID 68803831) is 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is CCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)OCC(C)C)CC1=O.
What is the InChIKey of 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BDIBWMGEZXAFTF-QXMHVHEDSA-N. The full InChI is InChI=1S/C27H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-22-25(21-26(28)29)27(30)31-23-24(2)3/h11-12,24-25H,4-10,13-23H2,1-3H3/b12-11-.
What are the key properties of 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 435.69 g/mol, XLogP of 7.07, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 68803831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).