1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione

C12H17NO2 — CID 106209087

IUPAC1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
SMILESC#CCCCCN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H17NO2/c1-4-5-6-7-8-13-10(14)9-12(2,3)11(13)15/h1H,5-9H2,2-3H3
InChIKeyYEPIKHVNILYJDG-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.58
Rot. Bonds4

About 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione

1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 106209087) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID106209087
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
SMILESC#CCCCCN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C12H17NO2/c1-4-5-6-7-8-13-10(14)9-12(2,3)11(13)15/h1H,5-9H2,2-3H3
InChIKeyYEPIKHVNILYJDG-UHFFFAOYSA-N
XLogP1.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
CID 115872212
3,3-dimethyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 65301376
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile
CID 62734451
1-hex-5-ynyl-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 106211117
2-pent-4-ynyl-2-azaspiro[4.6]undecane-1,3-dione
CID 106220356
1-(6-amino-5,5-dimethylhexyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 106708431
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentanehydrazide
CID 65301201
3,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-2,5-dione
CID 65297434
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methyl-2-(methylamino)pentanamide
CID 65301490
3,3-dimethyl-1-(2-oxopropyl)pyrrolidine-2,5-dione
CID 65301965
1-(3-hydroxy-3-methylbutyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 79360715
1-hex-5-ynylpyrrole-2,5-dione
CID 71485174

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione (CID 106209087) is 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione is C#CCCCCN1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is YEPIKHVNILYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-6-7-8-13-10(14)9-12(2,3)11(13)15/h1H,5-9H2,2-3H3.
What are the key properties of 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione?
1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 207.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 106209087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).