(3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione

C20H29NO4 — CID 118459164

IUPAC(3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione
SMILESCCCCCCC(=O)N1CC(=O)/C(=C(/O)CC2CC3CCC2C3)C1=O
InChIInChI=1S/C20H29NO4/c1-2-3-4-5-6-18(24)21-12-17(23)19(20(21)25)16(22)11-15-10-13-7-8-14(15)9-13/h13-15,22H,2-12H2,1H3/b19-16-
InChIKeyMPLQTXPEDYIXDK-MNDPQUGUSA-N
MW347.46 g/mol
LogP3.53
Rot. Bonds7

About (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione

(3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione (PubChem CID 118459164) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione
PubChem CID118459164
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione
SMILESCCCCCCC(=O)N1CC(=O)/C(=C(/O)CC2CC3CCC2C3)C1=O
InChIInChI=1S/C20H29NO4/c1-2-3-4-5-6-18(24)21-12-17(23)19(20(21)25)16(22)11-15-10-13-7-8-14(15)9-13/h13-15,22H,2-12H2,1H3/b19-16-
InChIKeyMPLQTXPEDYIXDK-MNDPQUGUSA-N
XLogP3.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-acetyl-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione
CID 54719386
1-decanoyl-3-methylpyrrolidin-2-one
CID 19035137
2-(2-bicyclo[2.2.1]heptanyl)-N-butylacetamide
CID 78784658
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
1-pentanoyl-3-propan-2-ylideneazetidin-2-one
CID 57313984
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)decanamide
CID 4197007
1-hexanoyl-3-(1-hydroxypropan-2-ylidene)azetidin-2-one
CID 70411372
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
CID 177495846
1-(4-acetylpiperazin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 78783667
2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione?
The IUPAC name of (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione (CID 118459164) is (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione.
What is the SMILES notation for (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione?
The canonical SMILES for (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione is CCCCCCC(=O)N1CC(=O)/C(=C(/O)CC2CC3CCC2C3)C1=O.
What is the InChIKey of (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione?
The InChIKey is MPLQTXPEDYIXDK-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H29NO4/c1-2-3-4-5-6-18(24)21-12-17(23)19(20(21)25)16(22)11-15-10-13-7-8-14(15)9-13/h13-15,22H,2-12H2,1H3/b19-16-.
What are the key properties of (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione?
(3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione has a molecular weight of 347.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(2-bicyclo[2.2.1]heptanyl)-1-hydroxyethylidene]-1-heptanoylpyrrolidine-2,4-dione is sourced from PubChem (CID 118459164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).