4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal

C24H35NO3 — CID 130319944

IUPAC4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal
SMILESCCCC(CC)C1CC(=O)N(c2ccc(C(C)(C)CC(C)(C)C=O)cc2)C1=O
InChIInChI=1S/C24H35NO3/c1-7-9-17(8-2)20-14-21(27)25(22(20)28)19-12-10-18(11-13-19)24(5,6)15-23(3,4)16-26/h10-13,16-17,20H,7-9,14-15H2,1-6H3
InChIKeySODJUOOCDMDMSB-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.29
Rot. Bonds9

About 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal

4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal (PubChem CID 130319944) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal.

Molecular Properties

Compound Name4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal
PubChem CID130319944
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal
SMILESCCCC(CC)C1CC(=O)N(c2ccc(C(C)(C)CC(C)(C)C=O)cc2)C1=O
InChIInChI=1S/C24H35NO3/c1-7-9-17(8-2)20-14-21(27)25(22(20)28)19-12-10-18(11-13-19)24(5,6)15-23(3,4)16-26/h10-13,16-17,20H,7-9,14-15H2,1-6H3
InChIKeySODJUOOCDMDMSB-UHFFFAOYSA-N
XLogP5.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(1S)-1-hydroxybutyl]-1-phenylpyrrolidine-2,5-dione
CID 101392565
3-ethyl-1-[4-(2-methylpentan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 146383825
3-ethyl-1-[4-(2-methylbutan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 134410037
3-pentan-2-yl-1-phenylpyrrolidine-2,5-dione
CID 122494983
3-[4-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)phenyl]-3-methyl-N-(5-methylhexan-2-yl)butanamide
CID 135218138
2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]propanal
CID 139259717
CID 174135081
CID 174135081
3-propan-2-yl-1-(4-propylphenyl)pyrrolidine-2,5-dione
CID 71287959
1-(4-bromophenyl)-3-(4-oxoheptan-3-yl)pyrrolidine-2,5-dione
CID 139259760
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-methylbutanal
CID 102257740
(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione
CID 98105838
3-[4-(3-nonan-4-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-(2-propoxyethyl)propanamide
CID 121323600

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal?
The IUPAC name of 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal (CID 130319944) is 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal.
What is the SMILES notation for 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal?
The canonical SMILES for 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal is CCCC(CC)C1CC(=O)N(c2ccc(C(C)(C)CC(C)(C)C=O)cc2)C1=O.
What is the InChIKey of 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal?
The InChIKey is SODJUOOCDMDMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-7-9-17(8-2)20-14-21(27)25(22(20)28)19-12-10-18(11-13-19)24(5,6)15-23(3,4)16-26/h10-13,16-17,20H,7-9,14-15H2,1-6H3.
What are the key properties of 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal?
4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal has a molecular weight of 385.55 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hexan-3-yl-2,5-dioxopyrrolidin-1-yl)phenyl]-2,2,4-trimethylpentanal is sourced from PubChem (CID 130319944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).