(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate

C11H15NO5 — CID 90888222

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate
SMILESCC(C)C(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO5/c1-7(2)8(13)3-6-11(16)17-12-9(14)4-5-10(12)15/h4-5,7,14-15H,3,6H2,1-2H3
InChIKeyOFXPSIKQVPWXPH-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.86
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate

(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate (PubChem CID 90888222) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate
PubChem CID90888222
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate
SMILESCC(C)C(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO5/c1-7(2)8(13)3-6-11(16)17-12-9(14)4-5-10(12)15/h4-5,7,14-15H,3,6H2,1-2H3
InChIKeyOFXPSIKQVPWXPH-UHFFFAOYSA-N
XLogP0.86
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224
(2,5-Dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 91224917

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate (CID 90888222) is (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate is CC(C)C(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate?
The InChIKey is OFXPSIKQVPWXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-7(2)8(13)3-6-11(16)17-12-9(14)4-5-10(12)15/h4-5,7,14-15H,3,6H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate?
(2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate has a molecular weight of 241.24 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-methyl-4-oxohexanoate is sourced from PubChem (CID 90888222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).