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

C17H31NO4 — CID 161421801

IUPAC5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane
SMILESC.CN1C(=O)C(CCO)C(C)(O)C1(C)C(O)C1C=CCCC1
InChIInChI=1S/C16H27NO4.CH4/c1-15(13(19)11-7-5-4-6-8-11)16(2,21)12(9-10-18)14(20)17(15)3;/h5,7,11-13,18-19,21H,4,6,8-10H2,1-3H3;1H4
InChIKeyVWVGBNBGBMBUSX-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.32
Rot. Bonds4

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

5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane (PubChem CID 161421801) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane.

Molecular Properties

Compound Name5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane
PubChem CID161421801
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane
SMILESC.CN1C(=O)C(CCO)C(C)(O)C1(C)C(O)C1C=CCCC1
InChIInChI=1S/C16H27NO4.CH4/c1-15(13(19)11-7-5-4-6-8-11)16(2,21)12(9-10-18)14(20)17(15)3;/h5,7,11-13,18-19,21H,4,6,8-10H2,1-3H3;1H4
InChIKeyVWVGBNBGBMBUSX-UHFFFAOYSA-N
XLogP1.32
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 44199335
(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 49867136
(3S,6R,7S,7aR)-3-tert-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 24953620
methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 57872147
(3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione
CID 57872154
(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione
CID 57872160
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
methyl (2R,3S,4R)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 57872168
(3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6,6a-tetramethyl-3,3a-dihydro-2H-furo[2,3-c]pyrrol-4-one
CID 57872169
6-[cyclohex-2-en-1-yl(hydroxy)methyl]-2,5,6,6a-tetramethyl-3,3a-dihydro-2H-furo[2,3-c]pyrrol-4-one
CID 57872170
methyl (3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872171

Frequently Asked Questions

What is the IUPAC name of 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane?
The IUPAC name of 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane (CID 161421801) is 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane.
What is the SMILES notation for 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane?
The canonical SMILES for 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane is C.CN1C(=O)C(CCO)C(C)(O)C1(C)C(O)C1C=CCCC1.
What is the InChIKey of 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane?
The InChIKey is VWVGBNBGBMBUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4.CH4/c1-15(13(19)11-7-5-4-6-8-11)16(2,21)12(9-10-18)14(20)17(15)3;/h5,7,11-13,18-19,21H,4,6,8-10H2,1-3H3;1H4.
What are the key properties of 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane?
5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane has a molecular weight of 313.44 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-hydroxy-3-(2-hydroxyethyl)-1,4,5-trimethylpyrrolidin-2-one;methane is sourced from PubChem (CID 161421801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).