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

C24H36N2O8 — CID 90935054

IUPACbis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate
SMILESO=C(CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C24H36N2O8/c27-19-15-16-20(28)25(19)33-23(31)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(32)34-26-21(29)17-18-22(26)30/h15-18,27-30H,1-14H2
InChIKeyFPXJPCJMCKSOHU-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.18
Rot. Bonds17

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

bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate (PubChem CID 90935054) has the molecular formula C24H36N2O8 and a molecular weight of 480.56 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate
PubChem CID90935054
Molecular FormulaC24H36N2O8
Molecular Weight480.56 g/mol
Exact Mass480.25
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate
SMILESO=C(CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C24H36N2O8/c27-19-15-16-20(28)25(19)33-23(31)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(32)34-26-21(29)17-18-22(26)30/h15-18,27-30H,1-14H2
InChIKeyFPXJPCJMCKSOHU-UHFFFAOYSA-N
XLogP4.18
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate (CID 90935054) is bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate is O=C(CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate?
The InChIKey is FPXJPCJMCKSOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O8/c27-19-15-16-20(28)25(19)33-23(31)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(32)34-26-21(29)17-18-22(26)30/h15-18,27-30H,1-14H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate?
bis(2,5-dihydroxypyrrol-1-yl) hexadecanedioate has a molecular weight of 480.56 g/mol, XLogP of 4.18, 17 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) hexadecanedioate is sourced from PubChem (CID 90935054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).