1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate

C27H47NO6 — CID 133081009

IUPAC1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H47NO6/c1-27(2,3)33-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-26(32)34-28-23(29)21-22-24(28)30/h4-22H2,1-3H3
InChIKeyICAJUOJTAZXCEA-UHFFFAOYSA-N
MW481.67 g/mol
LogP6.57
Rot. Bonds19

About 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate

1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate (PubChem CID 133081009) has the molecular formula C27H47NO6 and a molecular weight of 481.67 g/mol. Its IUPAC name is 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
PubChem CID133081009
Molecular FormulaC27H47NO6
Molecular Weight481.67 g/mol
Exact Mass481.34
IUPAC Name1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H47NO6/c1-27(2,3)33-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-26(32)34-28-23(29)21-22-24(28)30/h4-22H2,1-3H3
InChIKeyICAJUOJTAZXCEA-UHFFFAOYSA-N
XLogP6.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-trimethylazanium bromide
CID 87129877
12-aminododecanoic acid;1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate;dichloromethane;1-hydroxypyrrolidine-2,5-dione;14-[(2-methylpropan-2-yl)oxy]-14-oxotetradecanoic acid;tritium monohydride
CID 162160619
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
tert-butyl 2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetate
CID 162050928
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate?
The IUPAC name of 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate (CID 133081009) is 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate.
What is the SMILES notation for 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate?
The canonical SMILES for 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate?
The InChIKey is ICAJUOJTAZXCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO6/c1-27(2,3)33-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-26(32)34-28-23(29)21-22-24(28)30/h4-22H2,1-3H3.
What are the key properties of 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate?
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate has a molecular weight of 481.67 g/mol, XLogP of 6.57, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate is sourced from PubChem (CID 133081009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).