(1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate

C18H23NO5 — CID 129308444

IUPAC(1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate
SMILESCCCCCCC(C)OCC(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23NO5/c1-3-4-5-6-9-13(2)23-12-16(20)24-19-17(21)14-10-7-8-11-15(14)18(19)22/h7-8,10-11,13H,3-6,9,12H2,1-2H3
InChIKeyNCPWRRMELFOWTE-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.12
Rot. Bonds9

About (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate

(1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate (PubChem CID 129308444) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate
PubChem CID129308444
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate
SMILESCCCCCCC(C)OCC(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23NO5/c1-3-4-5-6-9-13(2)23-12-16(20)24-19-17(21)14-10-7-8-11-15(14)18(19)22/h7-8,10-11,13H,3-6,9,12H2,1-2H3
InChIKeyNCPWRRMELFOWTE-UHFFFAOYSA-N
XLogP3.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(1,3-dioxoisoindol-2-yl) octaneperoxoate
CID 123775241
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate
CID 87902888
(1,3-dioxoisoindol-2-yl) 2-(2,6-dimethylphenoxy)acetate
CID 132786913
[2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 170058298
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
CID 53309734
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
2-octan-2-yloxy-1-(4-propan-2-ylphenyl)ethanone
CID 43800065
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
CID 102589813
2-tridec-1-en-4-yloxyisoindole-1,3-dione
CID 72701710

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate (CID 129308444) is (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate is CCCCCCC(C)OCC(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate?
The InChIKey is NCPWRRMELFOWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-4-5-6-9-13(2)23-12-16(20)24-19-17(21)14-10-7-8-11-15(14)18(19)22/h7-8,10-11,13H,3-6,9,12H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate?
(1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate has a molecular weight of 333.38 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate is sourced from PubChem (CID 129308444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).