ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate

C14H23NO2 — CID 11447746

IUPACethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate
SMILESCCCCc1ccc(CCCC(=O)OCC)[nH]1
InChIInChI=1S/C14H23NO2/c1-3-5-7-12-10-11-13(15-12)8-6-9-14(16)17-4-2/h10-11,15H,3-9H2,1-2H3
InChIKeyMEYJYKGOMUMPEY-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.24
Rot. Bonds8

About ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate

ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate (PubChem CID 11447746) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate
PubChem CID11447746
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate
SMILESCCCCc1ccc(CCCC(=O)OCC)[nH]1
InChIInChI=1S/C14H23NO2/c1-3-5-7-12-10-11-13(15-12)8-6-9-14(16)17-4-2/h10-11,15H,3-9H2,1-2H3
InChIKeyMEYJYKGOMUMPEY-UHFFFAOYSA-N
XLogP3.24
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl undecanoate
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CID 87383837

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate?
The IUPAC name of ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate (CID 11447746) is ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate?
The canonical SMILES for ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate is CCCCc1ccc(CCCC(=O)OCC)[nH]1.
What is the InChIKey of ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate?
The InChIKey is MEYJYKGOMUMPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-5-7-12-10-11-13(15-12)8-6-9-14(16)17-4-2/h10-11,15H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate?
ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate has a molecular weight of 237.34 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-butyl-1H-pyrrol-2-yl)butanoate is sourced from PubChem (CID 11447746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).