2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione

C16H21NO3 — CID 102589808

IUPAC2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
SMILESCCCCCC[C@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-8-12(18)11-17-15(19)13-9-6-7-10-14(13)16(17)20/h6-7,9-10,12,18H,2-5,8,11H2,1H3/t12-/m0/s1
InChIKeyHTOHWBPZBBITMA-LBPRGKRZSA-N
MW275.35 g/mol
LogP2.61
Rot. Bonds7

About 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione

2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione (PubChem CID 102589808) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
PubChem CID102589808
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
SMILESCCCCCC[C@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H21NO3/c1-2-3-4-5-8-12(18)11-17-15(19)13-9-6-7-10-14(13)16(17)20/h6-7,9-10,12,18H,2-5,8,11H2,1H3/t12-/m0/s1
InChIKeyHTOHWBPZBBITMA-LBPRGKRZSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
[(2R)-1-(1,3-dioxoisoindol-2-yl)octan-2-yl] acetate
CID 102589813
2-(2-aminohexyl)isoindole-1,3-dione;hydrochloride
CID 122584996
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-(1-bromoundecyl)isoindole-1,3-dione
CID 146464278
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide
CID 22165400
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione (CID 102589808) is 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione is CCCCCC[C@H](O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione?
The InChIKey is HTOHWBPZBBITMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-4-5-8-12(18)11-17-15(19)13-9-6-7-10-14(13)16(17)20/h6-7,9-10,12,18H,2-5,8,11H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione?
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione has a molecular weight of 275.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione is sourced from PubChem (CID 102589808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).