methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate

C18H20N2O4 — CID 135031372

IUPACmethyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate
SMILESCOC(=O)CC(CCCCCC#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O4/c1-24-16(21)12-13(8-4-2-3-7-11-19)20-17(22)14-9-5-6-10-15(14)18(20)23/h5-6,9-10,13H,2-4,7-8,12H2,1H3
InChIKeyPTVSFBIXHWZMNS-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.69
Rot. Bonds8

About methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate

methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate (PubChem CID 135031372) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate
PubChem CID135031372
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate
SMILESCOC(=O)CC(CCCCCC#N)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O4/c1-24-16(21)12-13(8-4-2-3-7-11-19)20-17(22)14-9-5-6-10-15(14)18(20)23/h5-6,9-10,13H,2-4,7-8,12H2,1H3
InChIKeyPTVSFBIXHWZMNS-UHFFFAOYSA-N
XLogP2.69
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.69
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

methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-5-methoxy-5-oxopent-1-ene-1-diazonium
CID 3581197
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-(2-oxoheptan-4-yl)isoindole-1,3-dione
CID 11196218
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 156849952
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
methyl 16-cyanohexadecanoate
CID 86171484
methyl (3S)-3-(1,3-dioxoisoindol-2-yl)-5-[5-methyl-1-(2,4,5-trifluorobenzoyl)pyrrolidin-2-yl]pentanoate
CID 70272476
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950

Frequently Asked Questions

What is the IUPAC name of methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate?
The IUPAC name of methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate (CID 135031372) is methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate.
What is the SMILES notation for methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate?
The canonical SMILES for methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate is COC(=O)CC(CCCCCC#N)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate?
The InChIKey is PTVSFBIXHWZMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-16(21)12-13(8-4-2-3-7-11-19)20-17(22)14-9-5-6-10-15(14)18(20)23/h5-6,9-10,13H,2-4,7-8,12H2,1H3.
What are the key properties of methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate?
methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate has a molecular weight of 328.37 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-cyano-3-(1,3-dioxoisoindol-2-yl)octanoate is sourced from PubChem (CID 135031372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).