[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate

C18H23NO4 — CID 102589813

IUPAC[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
SMILESCCCCCC[C@H](CN1C(=O)c2ccccc2C1=O)OC(C)=O
InChIInChI=1S/C18H23NO4/c1-3-4-5-6-9-14(23-13(2)20)12-19-17(21)15-10-7-8-11-16(15)18(19)22/h7-8,10-11,14H,3-6,9,12H2,1-2H3/t14-/m1/s1
InChIKeyZUVYVYRIDMNTJF-CQSZACIVSA-N
MW317.38 g/mol
LogP3.18
Rot. Bonds8

About [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate

[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate (PubChem CID 102589813) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
PubChem CID102589813
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
SMILESCCCCCC[C@H](CN1C(=O)c2ccccc2C1=O)OC(C)=O
InChIInChI=1S/C18H23NO4/c1-3-4-5-6-9-14(23-13(2)20)12-19-17(21)15-10-7-8-11-16(15)18(19)22/h7-8,10-11,14H,3-6,9,12H2,1-2H3/t14-/m1/s1
InChIKeyZUVYVYRIDMNTJF-CQSZACIVSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 101070696
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 102589815
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
[(3S)-nonan-3-yl] acetate
CID 76967958
1-(N-methylanilino)dodecan-2-yl acetate
CID 100993533
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate?
The IUPAC name of [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate (CID 102589813) is [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate is CCCCCC[C@H](CN1C(=O)c2ccccc2C1=O)OC(C)=O.
What is the InChIKey of [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate?
The InChIKey is ZUVYVYRIDMNTJF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-4-5-6-9-14(23-13(2)20)12-19-17(21)15-10-7-8-11-16(15)18(19)22/h7-8,10-11,14H,3-6,9,12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate?
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate has a molecular weight of 317.38 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate is sourced from PubChem (CID 102589813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).