3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione

C22H37NO3 — CID 159463761

IUPAC3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione
SMILESCC(C)(C)C(=O)CCCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C22H37NO3/c1-20(2,3)15(24)13-11-10-12-14-23-18(25)16(21(4,5)6)17(19(23)26)22(7,8)9/h10-14H2,1-9H3
InChIKeyLUXMQBLYHMNDGZ-UHFFFAOYSA-N
MW363.54 g/mol
LogP4.92
Rot. Bonds6

About 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione

3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione (PubChem CID 159463761) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione
PubChem CID159463761
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione
SMILESCC(C)(C)C(=O)CCCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C22H37NO3/c1-20(2,3)15(24)13-11-10-12-14-23-18(25)16(21(4,5)6)17(19(23)26)22(7,8)9/h10-14H2,1-9H3
InChIKeyLUXMQBLYHMNDGZ-UHFFFAOYSA-N
XLogP4.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 54.92
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'}

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Related Compounds

2-Hexyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[c]pyrrole-1,3-dione
CID 139238508
6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
CID 20872075
3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
CID 23552342
4-Ethyl-2-(3-methylbutyl)-4,5,6,7,8,9,10,11-octahydrocyclodeca[c]pyrrole-1,3-dione
CID 129140726
N,N-dimethyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
CID 162724261
N,N-bis[2-(3-tert-butyl-4-methyl-2,5-dioxopyrrol-1-yl)ethyl]-5,5-dimethyl-4-oxohexanamide
CID 163952567
3-tert-butyl-1-[(5S)-5-(3-tert-butyl-2,5-dioxopyrrol-1-yl)-7,7-dimethyl-6-oxooctyl]pyrrole-2,5-dione
CID 164025723
3-Tert-butyl-4-[3-(dioctylamino)propyl]cyclobut-3-ene-1,2-dione
CID 168079755
CID 173707184
CID 173707184
N,N-dimethyl-15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
CID 175415091
3-Dodecyl-4-methyl-1-propylpyrrole-2,5-dione
CID 12177087
5,6-Ditert-butyl-1-propyl-3,4-dihydroazepine-2,7-dione
CID 20773115

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione (CID 159463761) is 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione is CC(C)(C)C(=O)CCCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione?
The InChIKey is LUXMQBLYHMNDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-20(2,3)15(24)13-11-10-12-14-23-18(25)16(21(4,5)6)17(19(23)26)22(7,8)9/h10-14H2,1-9H3.
What are the key properties of 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione?
3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione has a molecular weight of 363.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 159463761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).