ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate

C20H37NO3 — CID 10925831

IUPACethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate
SMILESCCCCCCCCCCC1C(C(=O)OCC)C(C)=[N+]([O-])C1(C)C
InChIInChI=1S/C20H37NO3/c1-6-8-9-10-11-12-13-14-15-17-18(19(22)24-7-2)16(3)21(23)20(17,4)5/h17-18H,6-15H2,1-5H3
InChIKeyIZYCPYMXVVCPDQ-UHFFFAOYSA-N
MW339.52 g/mol
LogP5.08
Rot. Bonds11

About ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate

ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate (PubChem CID 10925831) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate
PubChem CID10925831
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Nameethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate
SMILESCCCCCCCCCCC1C(C(=O)OCC)C(C)=[N+]([O-])C1(C)C
InChIInChI=1S/C20H37NO3/c1-6-8-9-10-11-12-13-14-15-17-18(19(22)24-7-2)16(3)21(23)20(17,4)5/h17-18H,6-15H2,1-5H3
InChIKeyIZYCPYMXVVCPDQ-UHFFFAOYSA-N
XLogP5.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate?
The IUPAC name of ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate (CID 10925831) is ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate is CCCCCCCCCCC1C(C(=O)OCC)C(C)=[N+]([O-])C1(C)C.
What is the InChIKey of ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate?
The InChIKey is IZYCPYMXVVCPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-6-8-9-10-11-12-13-14-15-17-18(19(22)24-7-2)16(3)21(23)20(17,4)5/h17-18H,6-15H2,1-5H3.
What are the key properties of ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate?
ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate has a molecular weight of 339.52 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate is sourced from PubChem (CID 10925831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).