1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one

C20H35NO2 — CID 59259599

IUPAC1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one
SMILESCCCC/C=C/CC1CCC(=O)N1CCC(O)C1CCCCC1
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-9-12-18-13-14-20(23)21(18)16-15-19(22)17-10-7-6-8-11-17/h5,9,17-19,22H,2-4,6-8,10-16H2,1H3/b9-5+
InChIKeyJKIMFOLMVQHQSU-WEVVVXLNSA-N
MW321.51 g/mol
LogP4.45
Rot. Bonds9

About 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one

1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one (PubChem CID 59259599) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one
PubChem CID59259599
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one
SMILESCCCC/C=C/CC1CCC(=O)N1CCC(O)C1CCCCC1
InChIInChI=1S/C20H35NO2/c1-2-3-4-5-9-12-18-13-14-20(23)21(18)16-15-19(22)17-10-7-6-8-11-17/h5,9,17-19,22H,2-4,6-8,10-16H2,1H3/b9-5+
InChIKeyJKIMFOLMVQHQSU-WEVVVXLNSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one (CID 59259599) is 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one is CCCC/C=C/CC1CCC(=O)N1CCC(O)C1CCCCC1.
What is the InChIKey of 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one?
The InChIKey is JKIMFOLMVQHQSU-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H35NO2/c1-2-3-4-5-9-12-18-13-14-20(23)21(18)16-15-19(22)17-10-7-6-8-11-17/h5,9,17-19,22H,2-4,6-8,10-16H2,1H3/b9-5+.
What are the key properties of 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one?
1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one has a molecular weight of 321.51 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyl-3-hydroxypropyl)-5-[(E)-hept-2-enyl]pyrrolidin-2-one is sourced from PubChem (CID 59259599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).