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

C23H34N2O8 — CID 91048353

IUPACbis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate
SMILESO=C(CCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C23H34N2O8/c26-18-14-15-19(27)24(18)32-22(30)12-10-8-6-4-2-1-3-5-7-9-11-13-23(31)33-25-20(28)16-17-21(25)29/h14-17,26-29H,1-13H2
InChIKeyUDLVAFNHVXUYAA-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.79
Rot. Bonds16

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

bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate (PubChem CID 91048353) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate
PubChem CID91048353
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate
SMILESO=C(CCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C23H34N2O8/c26-18-14-15-19(27)24(18)32-22(30)12-10-8-6-4-2-1-3-5-7-9-11-13-23(31)33-25-20(28)16-17-21(25)29/h14-17,26-29H,1-13H2
InChIKeyUDLVAFNHVXUYAA-UHFFFAOYSA-N
XLogP3.79
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.79
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) pentadecanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate (CID 91048353) is bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate is O=C(CCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate?
The InChIKey is UDLVAFNHVXUYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8/c26-18-14-15-19(27)24(18)32-22(30)12-10-8-6-4-2-1-3-5-7-9-11-13-23(31)33-25-20(28)16-17-21(25)29/h14-17,26-29H,1-13H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate?
bis(2,5-dihydroxypyrrol-1-yl) pentadecanedioate has a molecular weight of 466.53 g/mol, XLogP of 3.79, 16 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) pentadecanedioate is sourced from PubChem (CID 91048353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).