undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate

C21H37NO4 — CID 123941449

IUPACundecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCn1c(O)ccc1O
InChIInChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-13-18-26-21(25)14-11-10-12-17-22-19(23)15-16-20(22)24/h15-16,23-24H,2-14,17-18H2,1H3
InChIKeyWMWBQVGGGXFFDI-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.53
Rot. Bonds16

About undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate

undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate (PubChem CID 123941449) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate.

Molecular Properties

Compound Nameundecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
PubChem CID123941449
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Nameundecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCn1c(O)ccc1O
InChIInChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-13-18-26-21(25)14-11-10-12-17-22-19(23)15-16-20(22)24/h15-16,23-24H,2-14,17-18H2,1H3
InChIKeyWMWBQVGGGXFFDI-UHFFFAOYSA-N
XLogP5.53
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.53
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

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
18-(2,5-Dihydroxypyrrol-1-yl)-2-sulfooctadec-9-enoic acid
CID 53808774
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
16-(2,5-Dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
CID 91219946
11-(2,5-Dihydroxypyrrol-1-yl)undec-10-enoic acid
CID 91288827
Decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123756625
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
1-Octadecylpyrrole-2,5-diol
CID 53699736
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
3-(2,5-Dihydroxypyrrol-1-yl)propyl-hexadecyl-dimethylazanium
CID 53718629

Frequently Asked Questions

What is the IUPAC name of undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate?
The IUPAC name of undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate (CID 123941449) is undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate.
What is the SMILES notation for undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate?
The canonical SMILES for undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate is CCCCCCCCCCCOC(=O)CCCCCn1c(O)ccc1O.
What is the InChIKey of undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate?
The InChIKey is WMWBQVGGGXFFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-13-18-26-21(25)14-11-10-12-17-22-19(23)15-16-20(22)24/h15-16,23-24H,2-14,17-18H2,1H3.
What are the key properties of undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate?
undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate has a molecular weight of 367.53 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate is sourced from PubChem (CID 123941449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).