2-[(3R)-octan-3-yl]isoindole-1,3-dione

C16H21NO2 — CID 102066617

IUPAC2-[(3R)-octan-3-yl]isoindole-1,3-dione
SMILESCCCCC[C@@H](CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H21NO2/c1-3-5-6-9-12(4-2)17-15(18)13-10-7-8-11-14(13)16(17)19/h7-8,10-12H,3-6,9H2,1-2H3/t12-/m1/s1
InChIKeyUFKHTQSLRLBFIF-GFCCVEGCSA-N
MW259.35 g/mol
LogP3.64
Rot. Bonds6

About 2-[(3R)-octan-3-yl]isoindole-1,3-dione

2-[(3R)-octan-3-yl]isoindole-1,3-dione (PubChem CID 102066617) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(3R)-octan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-octan-3-yl]isoindole-1,3-dione
PubChem CID102066617
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[(3R)-octan-3-yl]isoindole-1,3-dione
SMILESCCCCC[C@@H](CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H21NO2/c1-3-5-6-9-12(4-2)17-15(18)13-10-7-8-11-14(13)16(17)19/h7-8,10-12H,3-6,9H2,1-2H3/t12-/m1/s1
InChIKeyUFKHTQSLRLBFIF-GFCCVEGCSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930
2-(1-bromoundecyl)isoindole-1,3-dione
CID 146464278
2-oct-1-yn-3-ylisoindole-1,3-dione
CID 11368854
2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 137492361
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
2-octan-3-yl-3,4-dihydroisoquinolin-1-one
CID 175931535
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
2-[(3R)-2,2-difluoro-1-hydroxyundecan-3-yl]isoindole-1,3-dione
CID 12968542
2-(1-hydroxydec-2-yn-4-yl)isoindole-1,3-dione
CID 101149693

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-octan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R)-octan-3-yl]isoindole-1,3-dione (CID 102066617) is 2-[(3R)-octan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-octan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-octan-3-yl]isoindole-1,3-dione is CCCCC[C@@H](CC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3R)-octan-3-yl]isoindole-1,3-dione?
The InChIKey is UFKHTQSLRLBFIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-5-6-9-12(4-2)17-15(18)13-10-7-8-11-14(13)16(17)19/h7-8,10-12H,3-6,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-octan-3-yl]isoindole-1,3-dione?
2-[(3R)-octan-3-yl]isoindole-1,3-dione has a molecular weight of 259.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-octan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 102066617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).