3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid

C18H21NO6 — CID 90770105

IUPAC3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid
SMILESCCCCCCCC(N1C(=O)c2ccccc2C1=O)C1(C(=O)O)OO1
InChIInChI=1S/C18H21NO6/c1-2-3-4-5-6-11-14(18(17(22)23)24-25-18)19-15(20)12-9-7-8-10-13(12)16(19)21/h7-10,14H,2-6,11H2,1H3,(H,22,23)
InChIKeyXEVMMKQJZIZGPC-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.75
Rot. Bonds9

About 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid

3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid (PubChem CID 90770105) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid.

Molecular Properties

Compound Name3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid
PubChem CID90770105
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid
SMILESCCCCCCCC(N1C(=O)c2ccccc2C1=O)C1(C(=O)O)OO1
InChIInChI=1S/C18H21NO6/c1-2-3-4-5-6-11-14(18(17(22)23)24-25-18)19-15(20)12-9-7-8-10-13(12)16(19)21/h7-10,14H,2-6,11H2,1H3,(H,22,23)
InChIKeyXEVMMKQJZIZGPC-UHFFFAOYSA-N
XLogP2.75
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid?
The IUPAC name of 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid (CID 90770105) is 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid.
What is the SMILES notation for 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid?
The canonical SMILES for 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid is CCCCCCCC(N1C(=O)c2ccccc2C1=O)C1(C(=O)O)OO1.
What is the InChIKey of 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid?
The InChIKey is XEVMMKQJZIZGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-2-3-4-5-6-11-14(18(17(22)23)24-25-18)19-15(20)12-9-7-8-10-13(12)16(19)21/h7-10,14H,2-6,11H2,1H3,(H,22,23).
What are the key properties of 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid?
3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dioxoisoindol-2-yl)octyl]dioxirane-3-carboxylic acid is sourced from PubChem (CID 90770105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).