ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione

C18H31NO3 — CID 176680040

IUPACethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione
SMILESCC.CCC(C)C(=O)C1CCC(N2C(=O)CC(C)C2=O)CC1
InChIInChI=1S/C16H25NO3.C2H6/c1-4-10(2)15(19)12-5-7-13(8-6-12)17-14(18)9-11(3)16(17)20;1-2/h10-13H,4-9H2,1-3H3;1-2H3
InChIKeyCXHLLYPBVKPERE-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.58
Rot. Bonds4

About ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione

ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione (PubChem CID 176680040) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Nameethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione
PubChem CID176680040
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nameethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione
SMILESCC.CCC(C)C(=O)C1CCC(N2C(=O)CC(C)C2=O)CC1
InChIInChI=1S/C16H25NO3.C2H6/c1-4-10(2)15(19)12-5-7-13(8-6-12)17-14(18)9-11(3)16(17)20;1-2/h10-13H,4-9H2,1-3H3;1-2H3
InChIKeyCXHLLYPBVKPERE-UHFFFAOYSA-N
XLogP3.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.58
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

3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione
CID 176680041
3-methyl-1-(4-oxocyclohexyl)pyrrolidine-2,5-dione
CID 79670321
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 134510381
1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
ethyl 3-cyclohexyl-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
CID 102521677
1-(3-aminocyclopentyl)-3-methylpyrrolidine-2,5-dione
CID 130624170
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
1-cyclopropyl-3-(pentan-3-ylamino)pyrrolidine-2,5-dione
CID 43636111
3-(3-aminobutylsulfanyl)-1-cyclopropylpyrrolidine-2,5-dione
CID 66234193
(2R)-2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-one
CID 89134114
ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione?
The IUPAC name of ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione (CID 176680040) is ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione.
What is the SMILES notation for ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione?
The canonical SMILES for ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione is CC.CCC(C)C(=O)C1CCC(N2C(=O)CC(C)C2=O)CC1.
What is the InChIKey of ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione?
The InChIKey is CXHLLYPBVKPERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.C2H6/c1-4-10(2)15(19)12-5-7-13(8-6-12)17-14(18)9-11(3)16(17)20;1-2/h10-13H,4-9H2,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione?
ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione has a molecular weight of 309.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-[4-(2-methylbutanoyl)cyclohexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 176680040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).