4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate

C29H39NO16 — CID 90732097

IUPAC4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate
SMILESC=COCCCOC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OCCCOC=C)OC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C29H39NO16/c1-3-39-15-5-17-41-24(33)9-11-26(35)43-19-21(20-44-27(36)12-10-25(34)42-18-6-16-40-4-2)45-28(37)13-14-29(38)46-30-22(31)7-8-23(30)32/h3-4,7-8,21,31-32H,1-2,5-6,9-20H2
InChIKeyQAGGRGDVQDRNTD-UHFFFAOYSA-N
MW657.62 g/mol
LogP1.38
Rot. Bonds25

About 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate

4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate (PubChem CID 90732097) has the molecular formula C29H39NO16 and a molecular weight of 657.62 g/mol. Its IUPAC name is 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate.

Molecular Properties

Compound Name4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate
PubChem CID90732097
Molecular FormulaC29H39NO16
Molecular Weight657.62 g/mol
Exact Mass657.23
IUPAC Name4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate
SMILESC=COCCCOC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OCCCOC=C)OC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C29H39NO16/c1-3-39-15-5-17-41-24(33)9-11-26(35)43-19-21(20-44-27(36)12-10-25(34)42-18-6-16-40-4-2)45-28(37)13-14-29(38)46-30-22(31)7-8-23(30)32/h3-4,7-8,21,31-32H,1-2,5-6,9-20H2
InChIKeyQAGGRGDVQDRNTD-UHFFFAOYSA-N
XLogP1.38
TPSA221.65 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.62
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate?
The IUPAC name of 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate (CID 90732097) is 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate.
What is the SMILES notation for 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate?
The canonical SMILES for 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate is C=COCCCOC(=O)CCC(=O)OCC(COC(=O)CCC(=O)OCCCOC=C)OC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate?
The InChIKey is QAGGRGDVQDRNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO16/c1-3-39-15-5-17-41-24(33)9-11-26(35)43-19-21(20-44-27(36)12-10-25(34)42-18-6-16-40-4-2)45-28(37)13-14-29(38)46-30-22(31)7-8-23(30)32/h3-4,7-8,21,31-32H,1-2,5-6,9-20H2.
What are the key properties of 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate?
4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate has a molecular weight of 657.62 g/mol, XLogP of 1.38, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate is sourced from PubChem (CID 90732097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).