ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one

C25H47NO3 — CID 155338355

IUPACethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC.CN1CCCC1=O
InChIInChI=1S/C20H38O2.C5H9NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-6-4-2-3-5(6)7/h11-12H,3-10,13-19H2,1-2H3;2-4H2,1H3/b12-11-;
InChIKeyVFBKQPGLQXLJDR-AFEZEDKISA-N
MW409.66 g/mol
LogP6.83
Rot. Bonds16

About ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one

ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one (PubChem CID 155338355) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one
PubChem CID155338355
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Nameethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC.CN1CCCC1=O
InChIInChI=1S/C20H38O2.C5H9NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-6-4-2-3-5(6)7/h11-12H,3-10,13-19H2,1-2H3;2-4H2,1H3/b12-11-;
InChIKeyVFBKQPGLQXLJDR-AFEZEDKISA-N
XLogP6.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.83
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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Related Compounds

ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (E)-tridec-4-enoate
CID 10944557
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one?
The IUPAC name of ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one (CID 155338355) is ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one.
What is the SMILES notation for ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one?
The canonical SMILES for ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one is CCCCCCCC/C=C\CCCCCCCC(=O)OCC.CN1CCCC1=O.
What is the InChIKey of ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one?
The InChIKey is VFBKQPGLQXLJDR-AFEZEDKISA-N. The full InChI is InChI=1S/C20H38O2.C5H9NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-6-4-2-3-5(6)7/h11-12H,3-10,13-19H2,1-2H3;2-4H2,1H3/b12-11-;.
What are the key properties of ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one?
ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one has a molecular weight of 409.66 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-octadec-9-enoate;1-methylpyrrolidin-2-one is sourced from PubChem (CID 155338355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).