cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone

C20H31NO — CID 163982744

IUPACcyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone
SMILESC/C=C\C=C/C(C)CC1CCN(C)C1C(=O)C1C=CCCC1
InChIInChI=1S/C20H31NO/c1-4-5-7-10-16(2)15-18-13-14-21(3)19(18)20(22)17-11-8-6-9-12-17/h4-5,7-8,10-11,16-19H,6,9,12-15H2,1-3H3/b5-4-,10-7-
InChIKeySZVGXMLSCIESAM-WKBXPBOGSA-N
MW301.47 g/mol
LogP4.39
Rot. Bonds6

About cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone

cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone (PubChem CID 163982744) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Namecyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone
PubChem CID163982744
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Namecyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone
SMILESC/C=C\C=C/C(C)CC1CCN(C)C1C(=O)C1C=CCCC1
InChIInChI=1S/C20H31NO/c1-4-5-7-10-16(2)15-18-13-14-21(3)19(18)20(22)17-11-8-6-9-12-17/h4-5,7-8,10-11,16-19H,6,9,12-15H2,1-3H3/b5-4-,10-7-
InChIKeySZVGXMLSCIESAM-WKBXPBOGSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
CID 134979913
1-(2-Methyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
CID 13614144
1-(1-Methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
CID 18740776
1-(1-tert-butyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
CID 57624449
1-(1-tert-butyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
CID 57624492
(4S,5R,6R,7E)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]deca-7,9-dien-3-one
CID 57682366
(4S,5R,6R,7E,9E)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682368
(E,4S,5R,6R)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one
CID 57682408
(2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one
CID 58333064
1-(2-Tert-butyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)-2,2-dimethylpropan-1-one
CID 58341311
1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 58605246
2-Methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one
CID 67563050

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone?
The IUPAC name of cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone (CID 163982744) is cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone is C/C=C\C=C/C(C)CC1CCN(C)C1C(=O)C1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone?
The InChIKey is SZVGXMLSCIESAM-WKBXPBOGSA-N. The full InChI is InChI=1S/C20H31NO/c1-4-5-7-10-16(2)15-18-13-14-21(3)19(18)20(22)17-11-8-6-9-12-17/h4-5,7-8,10-11,16-19H,6,9,12-15H2,1-3H3/b5-4-,10-7-.
What are the key properties of cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone?
cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone has a molecular weight of 301.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl-[1-methyl-3-[(3Z,5Z)-2-methylhepta-3,5-dienyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 163982744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).