5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane

C19H35NO2 — CID 161091492

IUPAC5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane
SMILESC.CCCC1C(=O)N(C)C(C)(C(O)C2C=CCCC2)C1(C)C
InChIInChI=1S/C18H31NO2.CH4/c1-6-10-14-16(21)19(5)18(4,17(14,2)3)15(20)13-11-8-7-9-12-13;/h8,11,13-15,20H,6-7,9-10,12H2,1-5H3;1H4
InChIKeyUHFUFBYYBCIWDA-UHFFFAOYSA-N
MW309.49 g/mol
LogP4.01
Rot. Bonds4

About 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane

5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane (PubChem CID 161091492) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane.

Molecular Properties

Compound Name5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane
PubChem CID161091492
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane
SMILESC.CCCC1C(=O)N(C)C(C)(C(O)C2C=CCCC2)C1(C)C
InChIInChI=1S/C18H31NO2.CH4/c1-6-10-14-16(21)19(5)18(4,17(14,2)3)15(20)13-11-8-7-9-12-13;/h8,11,13-15,20H,6-7,9-10,12H2,1-5H3;1H4
InChIKeyUHFUFBYYBCIWDA-UHFFFAOYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[Cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one
CID 57872161
(3R,5S)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one
CID 57872166
(3R,4S,5R)-5-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one
CID 57872175
methyl (2S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-1,3,3-trimethyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 57872180
(3R,5S)-5-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one
CID 57872186
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one
CID 57872187
methyl (2S,4R)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-1,3,3-trimethyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 57872189
(3R,4S,5R)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one
CID 57872199
5-[Cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one
CID 57872209
(3R,5S)-5-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one
CID 57872216
methyl (2S,4R)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-1,3,3-trimethyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 57872219
5-[Cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane
CID 161421801

Frequently Asked Questions

What is the IUPAC name of 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane?
The IUPAC name of 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane (CID 161091492) is 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane.
What is the SMILES notation for 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane?
The canonical SMILES for 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane is C.CCCC1C(=O)N(C)C(C)(C(O)C2C=CCCC2)C1(C)C.
What is the InChIKey of 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane?
The InChIKey is UHFUFBYYBCIWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2.CH4/c1-6-10-14-16(21)19(5)18(4,17(14,2)3)15(20)13-11-8-7-9-12-13;/h8,11,13-15,20H,6-7,9-10,12H2,1-5H3;1H4.
What are the key properties of 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane?
5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane has a molecular weight of 309.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-1,4,4,5-tetramethyl-3-propylpyrrolidin-2-one;methane is sourced from PubChem (CID 161091492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).