5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen

C17H33NO — CID 153377335

IUPAC5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen
SMILESCC.CC.CC1(C)CC(=O)NC1CC1=CC=CCC1.[H][H]
InChIInChI=1S/C13H19NO.2C2H6.H2/c1-13(2)9-12(15)14-11(13)8-10-6-4-3-5-7-10;2*1-2;/h3-4,6,11H,5,7-9H2,1-2H3,(H,14,15);2*1-2H3;1H
InChIKeyYVDIFVJEAAXCLS-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.87
Rot. Bonds2

About 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen

5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen (PubChem CID 153377335) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen
PubChem CID153377335
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen
SMILESCC.CC.CC1(C)CC(=O)NC1CC1=CC=CCC1.[H][H]
InChIInChI=1S/C13H19NO.2C2H6.H2/c1-13(2)9-12(15)14-11(13)8-10-6-4-3-5-7-10;2*1-2;/h3-4,6,11H,5,7-9H2,1-2H3,(H,14,15);2*1-2H3;1H
InChIKeyYVDIFVJEAAXCLS-UHFFFAOYSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen with MolForge

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Related Compounds

Fischerellin B
CID 70684692
(9Z,12Z)-N-(3,3-dimethylbutan-2-yl)octadeca-9,12-dienamide
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Aspochalasin Z
CID 101363439
(1S,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 44471318
N-[[(1S,4S,6S)-4-[2-(cyclopentylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3,3-dimethylbutanamide
CID 38027296
Aspochalasin Q
CID 162937882
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
CID 85426238
(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 11291640
(3R,5R)-5-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidin-2-one
CID 71049765
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]tetradecanamide
CID 91376598
N-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]octadecanamide
CID 91402828
5-(Cyclohex-1-en-1-ylmethyl)-3-methylpyrrolidin-2-one
CID 133106800

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen?
The IUPAC name of 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen (CID 153377335) is 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen.
What is the SMILES notation for 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen?
The canonical SMILES for 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen is CC.CC.CC1(C)CC(=O)NC1CC1=CC=CCC1.[H][H].
What is the InChIKey of 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen?
The InChIKey is YVDIFVJEAAXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.2C2H6.H2/c1-13(2)9-12(15)14-11(13)8-10-6-4-3-5-7-10;2*1-2;/h3-4,6,11H,5,7-9H2,1-2H3,(H,14,15);2*1-2H3;1H.
What are the key properties of 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen?
5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen has a molecular weight of 267.46 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexa-1,3-dien-1-ylmethyl)-4,4-dimethylpyrrolidin-2-one;ethane;molecular hydrogen is sourced from PubChem (CID 153377335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).