3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione

C16H27NO3 — CID 145169195

IUPAC3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione
SMILESCCC(C)C(=O)CCCCCN1C(=O)CC(CC)C1=O
InChIInChI=1S/C16H27NO3/c1-4-12(3)14(18)9-7-6-8-10-17-15(19)11-13(5-2)16(17)20/h12-13H,4-11H2,1-3H3
InChIKeyZTPQXZOPIRJFRP-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.95
Rot. Bonds9

About 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione

3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione (PubChem CID 145169195) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione
PubChem CID145169195
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione
SMILESCCC(C)C(=O)CCCCCN1C(=O)CC(CC)C1=O
InChIInChI=1S/C16H27NO3/c1-4-12(3)14(18)9-7-6-8-10-17-15(19)11-13(5-2)16(17)20/h12-13H,4-11H2,1-3H3
InChIKeyZTPQXZOPIRJFRP-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.95
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

3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-(7-methyl-6-oxooctyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 59713237
N-ethyl-3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 126550295
4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[4-oxo-4-(propan-2-ylamino)butoxy]ethyl]butanamide
CID 167208033
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 134443436
CID 157142258
CID 157142258
2,19-dimethylhenicosane-3,18-dione
CID 138498522
1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 130267117
3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]propanamide
CID 67977208
1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
CID 129291336
8-methyl-7-oxodecanoic acid
CID 121216549

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione (CID 145169195) is 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione is CCC(C)C(=O)CCCCCN1C(=O)CC(CC)C1=O.
What is the InChIKey of 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione?
The InChIKey is ZTPQXZOPIRJFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-12(3)14(18)9-7-6-8-10-17-15(19)11-13(5-2)16(17)20/h12-13H,4-11H2,1-3H3.
What are the key properties of 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione?
3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione has a molecular weight of 281.40 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(7-methyl-6-oxononyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 145169195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).