1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione

C12H17NO4 — CID 54468001

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione
SMILESCCC(CC(C)=O)C(=O)Cn1c(O)ccc1O
InChIInChI=1S/C12H17NO4/c1-3-9(6-8(2)14)10(15)7-13-11(16)4-5-12(13)17/h4-5,9,16-17H,3,6-7H2,1-2H3
InChIKeyXGHZNBYQWUGXII-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.47
Rot. Bonds6

About 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione

1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione (PubChem CID 54468001) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione
PubChem CID54468001
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione
SMILESCCC(CC(C)=O)C(=O)Cn1c(O)ccc1O
InChIInChI=1S/C12H17NO4/c1-3-9(6-8(2)14)10(15)7-13-11(16)4-5-12(13)17/h4-5,9,16-17H,3,6-7H2,1-2H3
InChIKeyXGHZNBYQWUGXII-UHFFFAOYSA-N
XLogP1.47
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione (CID 54468001) is 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione is CCC(CC(C)=O)C(=O)Cn1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione?
The InChIKey is XGHZNBYQWUGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-9(6-8(2)14)10(15)7-13-11(16)4-5-12(13)17/h4-5,9,16-17H,3,6-7H2,1-2H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione?
1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione has a molecular weight of 239.27 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-3-ethylhexane-2,5-dione is sourced from PubChem (CID 54468001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).