2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione

C24H30N2O5 — CID 135448669

IUPAC2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione
SMILESCCC(CO)/N=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C24H30N2O5/c1-4-15(14-27)25-18(21-19(28)12-24(2,3)13-20(21)29)10-7-11-26-22(30)16-8-5-6-9-17(16)23(26)31/h5-6,8-9,15,27-28H,4,7,10-14H2,1-3H3/b25-18+
InChIKeyOZKHEVFTOINWJB-XIEYBQDHSA-N
MW426.51 g/mol
LogP3.48
Rot. Bonds8

About 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione

2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione (PubChem CID 135448669) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione
PubChem CID135448669
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione
SMILESCCC(CO)/N=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C24H30N2O5/c1-4-15(14-27)25-18(21-19(28)12-24(2,3)13-20(21)29)10-7-11-26-22(30)16-8-5-6-9-17(16)23(26)31/h5-6,8-9,15,27-28H,4,7,10-14H2,1-3H3/b25-18+
InChIKeyOZKHEVFTOINWJB-XIEYBQDHSA-N
XLogP3.48
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione
CID 135448664
[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium
CID 7304541
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione
CID 7305583
2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione
CID 46176828
3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 163161957
2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
CID 135517656
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione (CID 135448669) is 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione is CCC(CO)/N=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is OZKHEVFTOINWJB-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-4-15(14-27)25-18(21-19(28)12-24(2,3)13-20(21)29)10-7-11-26-22(30)16-8-5-6-9-17(16)23(26)31/h5-6,8-9,15,27-28H,4,7,10-14H2,1-3H3/b25-18+.
What are the key properties of 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione?
2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 426.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 135448669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).