(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate

C16H27NO4S — CID 90732127

IUPAC(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
SMILESCSCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H27NO4S/c1-22-13-9-7-5-3-2-4-6-8-10-16(20)21-17-14(18)11-12-15(17)19/h11-12,18-19H,2-10,13H2,1H3
InChIKeyXZADYHNYSPXZRJ-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.73
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate

(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate (PubChem CID 90732127) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
PubChem CID90732127
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
SMILESCSCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H27NO4S/c1-22-13-9-7-5-3-2-4-6-8-10-16(20)21-17-14(18)11-12-15(17)19/h11-12,18-19H,2-10,13H2,1H3
InChIKeyXZADYHNYSPXZRJ-UHFFFAOYSA-N
XLogP3.73
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
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
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(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) 11-methylsulfanylundecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate (CID 90732127) is (2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate is CSCCCCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate?
The InChIKey is XZADYHNYSPXZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-22-13-9-7-5-3-2-4-6-8-10-16(20)21-17-14(18)11-12-15(17)19/h11-12,18-19H,2-10,13H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate?
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate has a molecular weight of 329.46 g/mol, XLogP of 3.73, 12 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) 11-methylsulfanylundecanoate is sourced from PubChem (CID 90732127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).