2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione

C22H31NO3 — CID 139959225

IUPAC2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione
SMILESCCCCCCOCC1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H31NO3/c1-2-3-4-7-14-26-16-18-12-10-17(11-13-18)15-23-21(24)19-8-5-6-9-20(19)22(23)25/h5-6,8-9,17-18H,2-4,7,10-16H2,1H3
InChIKeyXSNCMNLBFUGTIV-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.69
Rot. Bonds9

About 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione

2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione (PubChem CID 139959225) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione
PubChem CID139959225
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione
SMILESCCCCCCOCC1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H31NO3/c1-2-3-4-7-14-26-16-18-12-10-17(11-13-18)15-23-21(24)19-8-5-6-9-20(19)22(23)25/h5-6,8-9,17-18H,2-4,7,10-16H2,1H3
InChIKeyXSNCMNLBFUGTIV-UHFFFAOYSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane
CID 161458556
2-(2-dodecoxy-3-octadecoxypropyl)isoindole-1,3-dione;ethane
CID 142168416
2-[[(1S,2S)-1-amino-2-(butoxymethyl)cyclopropyl]methyl]isoindole-1,3-dione
CID 90323063
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[[(1S,2S)-2-(butoxymethyl)-1-(ethylamino)cyclopropyl]methyl]isoindole-1,3-dione
CID 90323071
4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-sulfonyl chloride
CID 146279114
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
CID 154096403
2-[[4-(indol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958945
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
CID 163260011
2-(2-ethoxyethoxymethyl)isoindole-1,3-dione
CID 134109727
2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione
CID 58923727

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione (CID 139959225) is 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione is CCCCCCOCC1CCC(CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The InChIKey is XSNCMNLBFUGTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-2-3-4-7-14-26-16-18-12-10-17(11-13-18)15-23-21(24)19-8-5-6-9-20(19)22(23)25/h5-6,8-9,17-18H,2-4,7,10-16H2,1H3.
What are the key properties of 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione?
2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione has a molecular weight of 357.49 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).