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

C26H40N2O8 — CID 91211224

IUPACbis(2,5-dihydroxypyrrol-1-yl) octadecanedioate
SMILESO=C(CCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C26H40N2O8/c29-21-17-18-22(30)27(21)35-25(33)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26(34)36-28-23(31)19-20-24(28)32/h17-20,29-32H,1-16H2
InChIKeyLDAPTFSVUDWTRK-UHFFFAOYSA-N
MW508.61 g/mol
LogP4.96
Rot. Bonds19

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

bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate (PubChem CID 91211224) has the molecular formula C26H40N2O8 and a molecular weight of 508.61 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) octadecanedioate
PubChem CID91211224
Molecular FormulaC26H40N2O8
Molecular Weight508.61 g/mol
Exact Mass508.28
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) octadecanedioate
SMILESO=C(CCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C26H40N2O8/c29-21-17-18-22(30)27(21)35-25(33)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26(34)36-28-23(31)19-20-24(28)32/h17-20,29-32H,1-16H2
InChIKeyLDAPTFSVUDWTRK-UHFFFAOYSA-N
XLogP4.96
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.96
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) octadecanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate (CID 91211224) is bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate is O=C(CCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate?
The InChIKey is LDAPTFSVUDWTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O8/c29-21-17-18-22(30)27(21)35-25(33)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26(34)36-28-23(31)19-20-24(28)32/h17-20,29-32H,1-16H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate?
bis(2,5-dihydroxypyrrol-1-yl) octadecanedioate has a molecular weight of 508.61 g/mol, XLogP of 4.96, 19 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) octadecanedioate is sourced from PubChem (CID 91211224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).