1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione

C14H21NO3 — CID 58436758

IUPAC1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione
SMILESCC(C)(C)C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO3/c1-14(2,3)11(16)7-5-4-6-10-15-12(17)8-9-13(15)18/h8-9H,4-7,10H2,1-3H3
InChIKeyNVTWDGPZNVSDRG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.09
Rot. Bonds6

About 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione

1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione (PubChem CID 58436758) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione
PubChem CID58436758
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione
SMILESCC(C)(C)C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21NO3/c1-14(2,3)11(16)7-5-4-6-10-15-12(17)8-9-13(15)18/h8-9H,4-7,10H2,1-3H3
InChIKeyNVTWDGPZNVSDRG-UHFFFAOYSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.09
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

1-[2-(2,2-Dimethylpropanoyl)cyclopentyl]pyrrole-2,5-dione
CID 18439112
1-[(4-Acetylcyclohexyl)methyl]pyrrole-2,5-dione
CID 18711323
1-(6-Oxoheptyl)pyrrole-2,5-dione
CID 20678811
1-[4-(1-Methylcyclopropyl)-3-oxobutyl]pyrrole-2,5-dione
CID 21299440
1-[[3-(2-Methylpropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 23385992
1-(4-Oxononyl)pyrrole-2,5-dione
CID 58312285
1-(7,7-Dimethyl-6-oxooctyl)-5-methylidenepyrrol-2-one
CID 58436754
1-(4-Oxodecyl)pyrrole-2,5-dione
CID 58490981
1-[[4-(2-Methylpropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 59309364
1-(4,4-Dimethyl-3-oxopentyl)pyrrole-2,5-dione
CID 59434596
1-(4-Oxooctyl)pyrrole-2,5-dione
CID 59739716
1-[[4-(2,2-Dimethylpropanoyl)cyclohexyl]methyl]pyrrole-2,5-dione
CID 66678140

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione?
The IUPAC name of 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione (CID 58436758) is 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione is CC(C)(C)C(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione?
The InChIKey is NVTWDGPZNVSDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)11(16)7-5-4-6-10-15-12(17)8-9-13(15)18/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione?
1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione has a molecular weight of 251.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-6-oxooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 58436758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).