4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate

C40H73NO6 — CID 90891257

IUPAC4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C40H73NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-46-39(44)34-35-40(45)47-41-37(42)32-33-38(41)43/h32-33,42-43H,2-31,34-36H2,1H3
InChIKeyUTSRHSCOUKJAGY-UHFFFAOYSA-N
MW664.03 g/mol
LogP11.90
Rot. Bonds35

About 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate (PubChem CID 90891257) has the molecular formula C40H73NO6 and a molecular weight of 664.03 g/mol. Its IUPAC name is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate
PubChem CID90891257
Molecular FormulaC40H73NO6
Molecular Weight664.03 g/mol
Exact Mass663.54
IUPAC Name4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C40H73NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-46-39(44)34-35-40(45)47-41-37(42)32-33-38(41)43/h32-33,42-43H,2-31,34-36H2,1H3
InChIKeyUTSRHSCOUKJAGY-UHFFFAOYSA-N
XLogP11.90
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.03
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxyethyl] butanedioate
CID 54327960
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
Acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate
CID 57240830
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(2,5-Dihydroxypyrrol-1-yl) 3-methoxypropanoate
CID 91025215
(2,5-Dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
Icosyl 2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 90910392

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate?
The IUPAC name of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate (CID 90891257) is 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate.
What is the SMILES notation for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate?
The canonical SMILES for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate?
The InChIKey is UTSRHSCOUKJAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-36-46-39(44)34-35-40(45)47-41-37(42)32-33-38(41)43/h32-33,42-43H,2-31,34-36H2,1H3.
What are the key properties of 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate?
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate has a molecular weight of 664.03 g/mol, XLogP of 11.90, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-dotriacontyl butanedioate is sourced from PubChem (CID 90891257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).