N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide

C31H58N2O2 — CID 20836275

IUPACN,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)N(CCCC)CCCC)CC1=O
InChIInChI=1S/C31H58N2O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-28-29(27-30(33)34)31(35)32(24-8-5-2)25-9-6-3/h15-16,29H,4-14,17-28H2,1-3H3/b16-15-
InChIKeyRLCHJSBXBCJULN-NXVVXOECSA-N
MW490.82 g/mol
LogP8.30
Rot. Bonds23

About N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide

N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 20836275) has the molecular formula C31H58N2O2 and a molecular weight of 490.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID20836275
Molecular FormulaC31H58N2O2
Molecular Weight490.82 g/mol
Exact Mass490.45
IUPAC NameN,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)N(CCCC)CCCC)CC1=O
InChIInChI=1S/C31H58N2O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-28-29(27-30(33)34)31(35)32(24-8-5-2)25-9-6-3/h15-16,29H,4-14,17-28H2,1-3H3/b16-15-
InChIKeyRLCHJSBXBCJULN-NXVVXOECSA-N
XLogP8.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.82
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide (CID 20836275) is N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide is CCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)N(CCCC)CCCC)CC1=O.
What is the InChIKey of N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RLCHJSBXBCJULN-NXVVXOECSA-N. The full InChI is InChI=1S/C31H58N2O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-33-28-29(27-30(33)34)31(35)32(24-8-5-2)25-9-6-3/h15-16,29H,4-14,17-28H2,1-3H3/b16-15-.
What are the key properties of N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide?
N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 490.82 g/mol, XLogP of 8.30, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 20836275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).