1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one

C21H31NO — CID 142840934

IUPAC1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one
SMILESC/C=C(\C)CCN1C(=O)CCC1CCCC(C)c1ccccc1
InChIInChI=1S/C21H31NO/c1-4-17(2)15-16-22-20(13-14-21(22)23)12-8-9-18(3)19-10-6-5-7-11-19/h4-7,10-11,18,20H,8-9,12-16H2,1-3H3/b17-4+
InChIKeyLWBTYKKAKCZVIH-HAVNEIBRSA-N
MW313.49 g/mol
LogP5.31
Rot. Bonds8

About 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one

1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one (PubChem CID 142840934) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one
PubChem CID142840934
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one
SMILESC/C=C(\C)CCN1C(=O)CCC1CCCC(C)c1ccccc1
InChIInChI=1S/C21H31NO/c1-4-17(2)15-16-22-20(13-14-21(22)23)12-8-9-18(3)19-10-6-5-7-11-19/h4-7,10-11,18,20H,8-9,12-16H2,1-3H3/b17-4+
InChIKeyLWBTYKKAKCZVIH-HAVNEIBRSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S)-1-(3,3-diphenylpropyl)-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 125163192
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
1-[(3S)-3-(1-ethylcyclobutyl)-3-hydroxypropyl]-5-(3-phenylpropyl)pyrrolidin-2-one
CID 59259588
3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
CID 86300086
(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 86300956
1-benzyl-5-oxo-N-(3-phenylbutyl)pyrrolidine-2-carboxamide
CID 110410559
7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
CID 22394744
(5S)-5-butyl-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-one
CID 11276994
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118692114
5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691896

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one?
The IUPAC name of 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one (CID 142840934) is 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one is C/C=C(\C)CCN1C(=O)CCC1CCCC(C)c1ccccc1.
What is the InChIKey of 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one?
The InChIKey is LWBTYKKAKCZVIH-HAVNEIBRSA-N. The full InChI is InChI=1S/C21H31NO/c1-4-17(2)15-16-22-20(13-14-21(22)23)12-8-9-18(3)19-10-6-5-7-11-19/h4-7,10-11,18,20H,8-9,12-16H2,1-3H3/b17-4+.
What are the key properties of 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one?
1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one has a molecular weight of 313.49 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methylpent-3-enyl]-5-(4-phenylpentyl)pyrrolidin-2-one is sourced from PubChem (CID 142840934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).