ethyl 2-undecyl-1H-pyrrole-3-carboxylate

C18H31NO2 — CID 11449260

IUPACethyl 2-undecyl-1H-pyrrole-3-carboxylate
SMILESCCCCCCCCCCCc1[nH]ccc1C(=O)OCC
InChIInChI=1S/C18H31NO2/c1-3-5-6-7-8-9-10-11-12-13-17-16(14-15-19-17)18(20)21-4-2/h14-15,19H,3-13H2,1-2H3
InChIKeyCLGAIOHDSVNNMO-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.26
Rot. Bonds12

About ethyl 2-undecyl-1H-pyrrole-3-carboxylate

ethyl 2-undecyl-1H-pyrrole-3-carboxylate (PubChem CID 11449260) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is ethyl 2-undecyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-undecyl-1H-pyrrole-3-carboxylate
PubChem CID11449260
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Nameethyl 2-undecyl-1H-pyrrole-3-carboxylate
SMILESCCCCCCCCCCCc1[nH]ccc1C(=O)OCC
InChIInChI=1S/C18H31NO2/c1-3-5-6-7-8-9-10-11-12-13-17-16(14-15-19-17)18(20)21-4-2/h14-15,19H,3-13H2,1-2H3
InChIKeyCLGAIOHDSVNNMO-UHFFFAOYSA-N
XLogP5.26
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
ethyl 2-oxo-3-propyl-1H-pyridine-4-carboxylate
CID 151936228
ethyl 4-octylbenzoate
CID 19591720
ethyl 3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 54697099
2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane
CID 168947611
2,3-dihexadecyl-1H-pyrrole
CID 175695832
2-pentyl-1H-pyrrol-3-amine
CID 69371846
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
ethyl 6-amino-1H-indole-4-carboxylate
CID 53435938
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-undecyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-undecyl-1H-pyrrole-3-carboxylate (CID 11449260) is ethyl 2-undecyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-undecyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-undecyl-1H-pyrrole-3-carboxylate is CCCCCCCCCCCc1[nH]ccc1C(=O)OCC.
What is the InChIKey of ethyl 2-undecyl-1H-pyrrole-3-carboxylate?
The InChIKey is CLGAIOHDSVNNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-3-5-6-7-8-9-10-11-12-13-17-16(14-15-19-17)18(20)21-4-2/h14-15,19H,3-13H2,1-2H3.
What are the key properties of ethyl 2-undecyl-1H-pyrrole-3-carboxylate?
ethyl 2-undecyl-1H-pyrrole-3-carboxylate has a molecular weight of 293.45 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-undecyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11449260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).