ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate

C11H17NO4 — CID 54461942

IUPACethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1c(O)ccc1O
InChIInChI=1S/C11H17NO4/c1-2-16-11(15)5-3-4-8-12-9(13)6-7-10(12)14/h6-7,13-14H,2-5,8H2,1H3
InChIKeyXCEXGJLZYHMIGY-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.63
Rot. Bonds6

About ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate

ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate (PubChem CID 54461942) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate
PubChem CID54461942
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate
SMILESCCOC(=O)CCCCn1c(O)ccc1O
InChIInChI=1S/C11H17NO4/c1-2-16-11(15)5-3-4-8-12-9(13)6-7-10(12)14/h6-7,13-14H,2-5,8H2,1H3
InChIKeyXCEXGJLZYHMIGY-UHFFFAOYSA-N
XLogP1.63
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
1-Pentylpyrrole-2,5-diol
CID 54382624
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2S)-5-(diaminomethylideneamino)-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 123914070
11-(2,5-Dihydroxypyrrol-1-yl)undec-10-enoic acid
CID 91288827
Decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123756625
Undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123941449
5-(2,5-Dihydroxypyrrol-1-yl)oxypentanoic acid
CID 53662773
1-(2,5-Dihydroxypyrrol-1-yl)hexane-2,5-dione
CID 53664471
1-(1-Methoxyethyl)pyrrole-2,5-diol
CID 53687252
5-(2,5-Dihydroxypyrrol-1-yl)-2-methylidenepentanoic acid
CID 53706268

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate?
The IUPAC name of ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate (CID 54461942) is ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate.
What is the SMILES notation for ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate?
The canonical SMILES for ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate is CCOC(=O)CCCCn1c(O)ccc1O.
What is the InChIKey of ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate?
The InChIKey is XCEXGJLZYHMIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-16-11(15)5-3-4-8-12-9(13)6-7-10(12)14/h6-7,13-14H,2-5,8H2,1H3.
What are the key properties of ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate?
ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate has a molecular weight of 227.26 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-dihydroxypyrrol-1-yl)pentanoate is sourced from PubChem (CID 54461942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).