(2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate

C15H23NO5 — CID 123250457

IUPAC(2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate
SMILESCC(=O)CC(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H23NO5/c1-10(17)8-14(2,3)9-15(4,5)13(20)21-16-11(18)6-7-12(16)19/h6-7,18-19H,8-9H2,1-5H3
InChIKeyBVUURHYDRJJXQE-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.28
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate

(2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate (PubChem CID 123250457) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate
PubChem CID123250457
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate
SMILESCC(=O)CC(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H23NO5/c1-10(17)8-14(2,3)9-15(4,5)13(20)21-16-11(18)6-7-12(16)19/h6-7,18-19H,8-9H2,1-5H3
InChIKeyBVUURHYDRJJXQE-UHFFFAOYSA-N
XLogP2.28
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate (CID 123250457) is (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate is CC(=O)CC(C)(C)CC(C)(C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate?
The InChIKey is BVUURHYDRJJXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-10(17)8-14(2,3)9-15(4,5)13(20)21-16-11(18)6-7-12(16)19/h6-7,18-19H,8-9H2,1-5H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate?
(2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate has a molecular weight of 297.35 g/mol, XLogP of 2.28, 6 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) 2,2,4,4-tetramethyl-6-oxoheptanoate is sourced from PubChem (CID 123250457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).