(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate

C12H18N2O5 — CID 91128975

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H18N2O5/c1-9(15)13-8-4-2-3-5-12(18)19-14-10(16)6-7-11(14)17/h6-7,16-17H,2-5,8H2,1H3,(H,13,15)
InChIKeyHJFRYAAFPFJUNN-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.55
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate

(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate (PubChem CID 91128975) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
PubChem CID91128975
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H18N2O5/c1-9(15)13-8-4-2-3-5-12(18)19-14-10(16)6-7-11(14)17/h6-7,16-17H,2-5,8H2,1H3,(H,13,15)
InChIKeyHJFRYAAFPFJUNN-UHFFFAOYSA-N
XLogP0.55
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 6-[1,3-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yloxycarbonylamino]hexanoate
CID 91436104
(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate
CID 123990635
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
CID 123686776
(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
CID 91392417

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate (CID 91128975) is (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate?
The InChIKey is HJFRYAAFPFJUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-9(15)13-8-4-2-3-5-12(18)19-14-10(16)6-7-11(14)17/h6-7,16-17H,2-5,8H2,1H3,(H,13,15).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate has a molecular weight of 270.28 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate is sourced from PubChem (CID 91128975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).