1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione

C26H39NO6 — CID 159894172

IUPAC1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione
SMILESCC(=O)C1CCC(CN2C(=O)CC(C)C2=O)CC1.CC(=O)CCCCC1C(=O)CC(C)C1=O
InChIInChI=1S/C14H21NO3.C12H18O3/c1-9-7-13(17)15(14(9)18)8-11-3-5-12(6-4-11)10(2)16;1-8-7-11(14)10(12(8)15)6-4-3-5-9(2)13/h9,11-12H,3-8H2,1-2H3;8,10H,3-7H2,1-2H3
InChIKeyNVDDSNVWUQINJW-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.71
Rot. Bonds8

About 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione

1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione (PubChem CID 159894172) has the molecular formula C26H39NO6 and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione
PubChem CID159894172
Molecular FormulaC26H39NO6
Molecular Weight461.60 g/mol
Exact Mass461.28
IUPAC Name1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione
SMILESCC(=O)C1CCC(CN2C(=O)CC(C)C2=O)CC1.CC(=O)CCCCC1C(=O)CC(C)C1=O
InChIInChI=1S/C14H21NO3.C12H18O3/c1-9-7-13(17)15(14(9)18)8-11-3-5-12(6-4-11)10(2)16;1-8-7-11(14)10(12(8)15)6-4-3-5-9(2)13/h9,11-12H,3-8H2,1-2H3;8,10H,3-7H2,1-2H3
InChIKeyNVDDSNVWUQINJW-UHFFFAOYSA-N
XLogP3.71
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
1-[(4-acetylcyclohexyl)methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 18711322
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 134510381
1-[(4-acetylcyclohexyl)methyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 134491687
1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane
CID 154687931
1-(3,20-dioxohenicosyl)-3-methylpyrrolidine-2,5-dione
CID 58143563
N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 145076971
ethane;methane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-(4-methylpiperidin-1-yl)-6-oxohexyl]cyclohexane-1-carboxamide;molecular hydrogen
CID 145076822
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732
1-[(4-acetylcyclohexyl)methyl]-3-(3-deuterio-3-oxopropyl)sulfanylpyrrolidine-2,5-dione
CID 160707921
3-methyl-1-[[4-[[(6-oxo-6-piperidin-1-ylhexyl)amino]methoxymethyl]cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 145076481
4-(4-acetylcyclohexyl)butan-2-one
CID 58356027

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione?
The IUPAC name of 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione (CID 159894172) is 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione.
What is the SMILES notation for 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione?
The canonical SMILES for 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione is CC(=O)C1CCC(CN2C(=O)CC(C)C2=O)CC1.CC(=O)CCCCC1C(=O)CC(C)C1=O.
What is the InChIKey of 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione?
The InChIKey is NVDDSNVWUQINJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C12H18O3/c1-9-7-13(17)15(14(9)18)8-11-3-5-12(6-4-11)10(2)16;1-8-7-11(14)10(12(8)15)6-4-3-5-9(2)13/h9,11-12H,3-8H2,1-2H3;8,10H,3-7H2,1-2H3.
What are the key properties of 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione?
1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione has a molecular weight of 461.60 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylcyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione;4-methyl-2-(5-oxohexyl)cyclopentane-1,3-dione is sourced from PubChem (CID 159894172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).