3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid

C25H47NO3 — CID 155338356

IUPAC3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid
SMILESCCC1CCN(C)C1=O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C7H13NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-6-4-5-8(2)7(6)9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6H,3-5H2,1-2H3/b10-9-;
InChIKeyLRFRGOXESRGLBS-KVVVOXFISA-N
MW409.66 g/mol
LogP6.98
Rot. Bonds16

About 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid

3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid (PubChem CID 155338356) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid
PubChem CID155338356
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Name3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid
SMILESCCC1CCN(C)C1=O.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C7H13NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-6-4-5-8(2)7(6)9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6H,3-5H2,1-2H3/b10-9-;
InChIKeyLRFRGOXESRGLBS-KVVVOXFISA-N
XLogP6.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.98
H-Bond Donors ≤ 51
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 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid?
The IUPAC name of 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid (CID 155338356) is 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid?
The canonical SMILES for 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid is CCC1CCN(C)C1=O.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid?
The InChIKey is LRFRGOXESRGLBS-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C7H13NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-6-4-5-8(2)7(6)9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6H,3-5H2,1-2H3/b10-9-;.
What are the key properties of 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid?
3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid has a molecular weight of 409.66 g/mol, XLogP of 6.98, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methylpyrrolidin-2-one;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 155338356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).