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

C30H48N2O8 — CID 90829981

IUPACbis(2,5-dihydroxypyrrol-1-yl) docosanedioate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C30H48N2O8/c33-25-21-22-26(34)31(25)39-29(37)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-30(38)40-32-27(35)23-24-28(32)36/h21-24,33-36H,1-20H2
InChIKeyASMMTPSPDQTCBQ-UHFFFAOYSA-N
MW564.72 g/mol
LogP6.52
Rot. Bonds23

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

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate (PubChem CID 90829981) has the molecular formula C30H48N2O8 and a molecular weight of 564.72 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) docosanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) docosanedioate
PubChem CID90829981
Molecular FormulaC30H48N2O8
Molecular Weight564.72 g/mol
Exact Mass564.34
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) docosanedioate
SMILESO=C(CCCCCCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O
InChIInChI=1S/C30H48N2O8/c33-25-21-22-26(34)31(25)39-29(37)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-30(38)40-32-27(35)23-24-28(32)36/h21-24,33-36H,1-20H2
InChIKeyASMMTPSPDQTCBQ-UHFFFAOYSA-N
XLogP6.52
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.52
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

(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
CID 91257177
(2,5-dihydroxypyrrol-1-yl) 5-aminopentanoate
CID 91419311
7-O-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl heptanedioate
CID 123764437
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
16-(2,5-dihydroxypyrrol-1-yl)oxy-16-oxohexadecane-1-sulfonic acid
CID 123338833
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
(2,5-dihydroxypyrrol-1-yl) oct-6-ynoate
CID 123686776
(2,5-dihydroxypyrrol-1-yl) 6-(1-ethoxyethylideneamino)oxyhexanoate
CID 91392417

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) docosanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) docosanedioate (CID 90829981) is bis(2,5-dihydroxypyrrol-1-yl) docosanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) docosanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) docosanedioate is O=C(CCCCCCCCCCCCCCCCCCCCC(=O)On1c(O)ccc1O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) docosanedioate?
The InChIKey is ASMMTPSPDQTCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O8/c33-25-21-22-26(34)31(25)39-29(37)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-30(38)40-32-27(35)23-24-28(32)36/h21-24,33-36H,1-20H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) docosanedioate?
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate has a molecular weight of 564.72 g/mol, XLogP of 6.52, 23 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) docosanedioate is sourced from PubChem (CID 90829981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).