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

C20H35NO3 — CID 10882294

IUPACethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate
SMILESCCCCCCCCCCC1=C(C(=O)OCC)C(C)=[N+]([O-])C1(C)C
InChIInChI=1S/C20H35NO3/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/h6-15H2,1-5H3
InChIKeyQCGILWDTFVRYFB-UHFFFAOYSA-N
MW337.50 g/mol
LogP5.14
Rot. Bonds11

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

ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate (PubChem CID 10882294) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate
PubChem CID10882294
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nameethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate
SMILESCCCCCCCCCCC1=C(C(=O)OCC)C(C)=[N+]([O-])C1(C)C
InChIInChI=1S/C20H35NO3/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/h6-15H2,1-5H3
InChIKeyQCGILWDTFVRYFB-UHFFFAOYSA-N
XLogP5.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 55.14
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate?
The IUPAC name of ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate (CID 10882294) is ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate is CCCCCCCCCCC1=C(C(=O)OCC)C(C)=[N+]([O-])C1(C)C.
What is the InChIKey of ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate?
The InChIKey is QCGILWDTFVRYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/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/h6-15H2,1-5H3.
What are the key properties of ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate?
ethyl 4-decyl-2,5,5-trimethyl-1-oxidopyrrol-1-ium-3-carboxylate has a molecular weight of 337.50 g/mol, XLogP of 5.14, 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-oxidopyrrol-1-ium-3-carboxylate is sourced from PubChem (CID 10882294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).