16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate

C21H35NO6 — CID 90729772

IUPAC16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H35NO6/c1-27-20(25)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(26)28-22-18(23)16-17-19(22)24/h16-17,23-24H,2-15H2,1H3
InChIKeyPHGGNFBTWBEUOO-UHFFFAOYSA-N
MW397.51 g/mol
LogP4.49
Rot. Bonds16

About 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate

16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate (PubChem CID 90729772) has the molecular formula C21H35NO6 and a molecular weight of 397.51 g/mol. Its IUPAC name is 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate.

Molecular Properties

Compound Name16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate
PubChem CID90729772
Molecular FormulaC21H35NO6
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Name16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate
SMILESCOC(=O)CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H35NO6/c1-27-20(25)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(26)28-22-18(23)16-17-19(22)24/h16-17,23-24H,2-15H2,1H3
InChIKeyPHGGNFBTWBEUOO-UHFFFAOYSA-N
XLogP4.49
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
CID 54051648
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 5-(dithiolan-3-yl)pentanoate
CID 54293186
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270

Frequently Asked Questions

What is the IUPAC name of 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate?
The IUPAC name of 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate (CID 90729772) is 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate.
What is the SMILES notation for 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate?
The canonical SMILES for 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate is COC(=O)CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate?
The InChIKey is PHGGNFBTWBEUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO6/c1-27-20(25)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(26)28-22-18(23)16-17-19(22)24/h16-17,23-24H,2-15H2,1H3.
What are the key properties of 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate?
16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate has a molecular weight of 397.51 g/mol, XLogP of 4.49, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate is sourced from PubChem (CID 90729772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).