bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate

C58H104N2O8 — CID 91264550

IUPACbis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)n(CCOC(=O)CCCCCCCCC(=O)OCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O
InChIInChI=1S/C58H104N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-51-49-53(61)59(57(51)65)45-47-67-55(63)43-39-35-31-32-36-40-44-56(64)68-48-46-60-54(62)50-52(58(60)66)42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-50,61-62,65-66H,3-48H2,1-2H3
InChIKeyHESWAAZGVUPLPV-UHFFFAOYSA-N
MW957.48 g/mol
LogP16.63
Rot. Bonds49

About bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate

bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate (PubChem CID 91264550) has the molecular formula C58H104N2O8 and a molecular weight of 957.48 g/mol. Its IUPAC name is bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate.

Molecular Properties

Compound Namebis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
PubChem CID91264550
Molecular FormulaC58H104N2O8
Molecular Weight957.48 g/mol
Exact Mass956.78
IUPAC Namebis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)n(CCOC(=O)CCCCCCCCC(=O)OCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O
InChIInChI=1S/C58H104N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-51-49-53(61)59(57(51)65)45-47-67-55(63)43-39-35-31-32-36-40-44-56(64)68-48-46-60-54(62)50-52(58(60)66)42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-50,61-62,65-66H,3-48H2,1-2H3
InChIKeyHESWAAZGVUPLPV-UHFFFAOYSA-N
XLogP16.63
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.48
LogP ≤ 516.63
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

4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54195405
6-(2,5-Dihydroxy-3-octylpyrrol-1-yl)hexaneperoxoic acid
CID 54221992
2-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54326629
Bis[2-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54519142
1-[2-(1,3-Oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
CID 90752427
3-Tert-butyl-4-[2,2,3,3-tetraethyl-4-[1-[2-[3-(2-ethyl-2-methylbutyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]ethyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]-4-methylpentyl]oxolan-2-one
CID 90872194
1-[2-(2-Pentyl-1,3-oxazolidin-3-yl)ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrole-2,5-diol
CID 90884692
1-(2-Hydroxyethyl)-3-octadecylpyrrole-2,5-diol
CID 91159100
2-(2,5-Dihydroxy-3-octadecylpyrrol-1-yl)ethyl 3-[[3-[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethoxy]-3-oxopropyl]disulfanyl]propanoate
CID 91161181
2-[Methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate
CID 91389928

Frequently Asked Questions

What is the IUPAC name of bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate?
The IUPAC name of bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate (CID 91264550) is bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate.
What is the SMILES notation for bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate?
The canonical SMILES for bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate is CCCCCCCCCCCCCCCCCCc1cc(O)n(CCOC(=O)CCCCCCCCC(=O)OCCn2c(O)cc(CCCCCCCCCCCCCCCCCC)c2O)c1O.
What is the InChIKey of bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate?
The InChIKey is HESWAAZGVUPLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H104N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-51-49-53(61)59(57(51)65)45-47-67-55(63)43-39-35-31-32-36-40-44-56(64)68-48-46-60-54(62)50-52(58(60)66)42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h49-50,61-62,65-66H,3-48H2,1-2H3.
What are the key properties of bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate?
bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate has a molecular weight of 957.48 g/mol, XLogP of 16.63, 49 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate is sourced from PubChem (CID 91264550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).