octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate

C18H31NO6S — CID 71389193

IUPACoctyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate
SMILESCCCCCCCCOC(=O)CS(=O)(=O)C1CC(=O)N(CCCC)C1=O
InChIInChI=1S/C18H31NO6S/c1-3-5-7-8-9-10-12-25-17(21)14-26(23,24)15-13-16(20)19(18(15)22)11-6-4-2/h15H,3-14H2,1-2H3
InChIKeyPJUBCBUPDDJNKQ-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.23
Rot. Bonds13

About octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate

octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate (PubChem CID 71389193) has the molecular formula C18H31NO6S and a molecular weight of 389.51 g/mol. Its IUPAC name is octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate.

Molecular Properties

Compound Nameoctyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate
PubChem CID71389193
Molecular FormulaC18H31NO6S
Molecular Weight389.51 g/mol
Exact Mass389.19
IUPAC Nameoctyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate
SMILESCCCCCCCCOC(=O)CS(=O)(=O)C1CC(=O)N(CCCC)C1=O
InChIInChI=1S/C18H31NO6S/c1-3-5-7-8-9-10-12-25-17(21)14-26(23,24)15-13-16(20)19(18(15)22)11-6-4-2/h15H,3-14H2,1-2H3
InChIKeyPJUBCBUPDDJNKQ-UHFFFAOYSA-N
XLogP2.23
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.23
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

undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
CID 88820097
CID 88820097
octyl 2-methylsulfonylacetate
CID 88582937
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
1-butyl-3-methylpyrrolidine-2,5-dione
CID 15757781
(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
CID 98085422
nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate
CID 155180199
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295

Frequently Asked Questions

What is the IUPAC name of octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate?
The IUPAC name of octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate (CID 71389193) is octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate.
What is the SMILES notation for octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate?
The canonical SMILES for octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate is CCCCCCCCOC(=O)CS(=O)(=O)C1CC(=O)N(CCCC)C1=O.
What is the InChIKey of octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate?
The InChIKey is PJUBCBUPDDJNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6S/c1-3-5-7-8-9-10-12-25-17(21)14-26(23,24)15-13-16(20)19(18(15)22)11-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate?
octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate has a molecular weight of 389.51 g/mol, XLogP of 2.23, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate is sourced from PubChem (CID 71389193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).