1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane

C18H33NO3 — CID 154687931

IUPAC1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane
SMILESC.CC.CCC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O
InChIInChI=1S/C15H23NO3.C2H6.CH4/c1-3-12-8-14(18)16(15(12)19)9-11-4-6-13(7-5-11)10(2)17;1-2;/h11-13H,3-9H2,1-2H3;1-2H3;1H4
InChIKeyQHWRQABKGXLGOQ-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.83
Rot. Bonds4

About 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane

1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane (PubChem CID 154687931) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane
PubChem CID154687931
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane
SMILESC.CC.CCC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O
InChIInChI=1S/C15H23NO3.C2H6.CH4/c1-3-12-8-14(18)16(15(12)19)9-11-4-6-13(7-5-11)10(2)17;1-2;/h11-13H,3-9H2,1-2H3;1-2H3;1H4
InChIKeyQHWRQABKGXLGOQ-UHFFFAOYSA-N
XLogP3.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
CID 160707921
1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione
CID 159894172
4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 170672640
N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 145076971
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 134510381
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
CID 158681336
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 166992011
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane (CID 154687931) is 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane.
What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane is C.CC.CCC1CC(=O)N(CC2CCC(C(C)=O)CC2)C1=O.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane?
The InChIKey is QHWRQABKGXLGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.C2H6.CH4/c1-3-12-8-14(18)16(15(12)19)9-11-4-6-13(7-5-11)10(2)17;1-2;/h11-13H,3-9H2,1-2H3;1-2H3;1H4.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane?
1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane has a molecular weight of 311.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane is sourced from PubChem (CID 154687931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).