bis(2,5-dihydroxypyrrol-1-yl) octanedioate

C16H20N2O8 — CID 54365501

IUPACbis(2,5-dihydroxypyrrol-1-yl) octanedioate
SMILESO=C(CCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h7-10,19-22H,1-6H2
InChIKeyUPMPIZSUYOSNOO-UHFFFAOYSA-N
MW368.34 g/mol
LogP1.06
Rot. Bonds9

About bis(2,5-dihydroxypyrrol-1-yl) octanedioate

bis(2,5-dihydroxypyrrol-1-yl) octanedioate (PubChem CID 54365501) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) octanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) octanedioate
PubChem CID54365501
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) octanedioate
SMILESO=C(CCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h7-10,19-22H,1-6H2
InChIKeyUPMPIZSUYOSNOO-UHFFFAOYSA-N
XLogP1.06
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-Dihydroxypyrrol-1-yl) 3-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]disulfanyl]propanoate
CID 53941111
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
CID 54051648
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
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
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate
CID 54327960

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) octanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) octanedioate (CID 54365501) is bis(2,5-dihydroxypyrrol-1-yl) octanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) octanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) octanedioate is O=C(CCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) octanedioate?
The InChIKey is UPMPIZSUYOSNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h7-10,19-22H,1-6H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) octanedioate?
bis(2,5-dihydroxypyrrol-1-yl) octanedioate has a molecular weight of 368.34 g/mol, XLogP of 1.06, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) octanedioate is sourced from PubChem (CID 54365501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).