(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one

C16H25NO2 — CID 141060682

IUPAC(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
SMILESC/C=C\CN1C(=O)CC[C@@H]1/C=C/C(=O)CCCCC
InChIInChI=1S/C16H25NO2/c1-3-5-7-8-15(18)11-9-14-10-12-16(19)17(14)13-6-4-2/h4,6,9,11,14H,3,5,7-8,10,12-13H2,1-2H3/b6-4-,11-9+/t14-/m0/s1
InChIKeyKVTBIEFMFINHRX-NEDBIJTJSA-N
MW263.38 g/mol
LogP3.26
Rot. Bonds8

About (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one

(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one (PubChem CID 141060682) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
PubChem CID141060682
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
SMILESC/C=C\CN1C(=O)CC[C@@H]1/C=C/C(=O)CCCCC
InChIInChI=1S/C16H25NO2/c1-3-5-7-8-15(18)11-9-14-10-12-16(19)17(14)13-6-4-2/h4,6,9,11,14H,3,5,7-8,10,12-13H2,1-2H3/b6-4-,11-9+/t14-/m0/s1
InChIKeyKVTBIEFMFINHRX-NEDBIJTJSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-Methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
CID 131873140
(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-14-iodotetradec-2-ene-1,4-dione
CID 135078769
(E)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-15-iodopentadec-2-ene-1,4-dione
CID 135078981
1-Pyrrolidin-1-yloctadec-2-ene-1,12-dione
CID 163023630
(5R)-5-[(E)-3-oxooct-1-enyl]-1-[2-tri(propan-2-yl)silyloxyethyl]pyrrolidin-2-one
CID 11350383
1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione
CID 20647194
tert-butyl 2-[(E)-3-oxooct-1-enyl]pyrrolidine-1-carboxylate
CID 21516718
1-heptyl-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 21854874
Tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate
CID 57042113
1-[(Z)-4-oxonon-6-enyl]pyrrole-2,5-dione
CID 58173178
(E)-N-methyl-4-oxo-N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pent-2-enamide
CID 58348987
1-[(Z)-hept-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one
CID 68235764

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one (CID 141060682) is (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one is C/C=C\CN1C(=O)CC[C@@H]1/C=C/C(=O)CCCCC.
What is the InChIKey of (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one?
The InChIKey is KVTBIEFMFINHRX-NEDBIJTJSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-7-8-15(18)11-9-14-10-12-16(19)17(14)13-6-4-2/h4,6,9,11,14H,3,5,7-8,10,12-13H2,1-2H3/b6-4-,11-9+/t14-/m0/s1.
What are the key properties of (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one?
(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one has a molecular weight of 263.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-oxooct-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 141060682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).