4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one

C20H31NO3 — CID 70185795

IUPAC4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one
SMILESCCCCCCCC=CC(=O)N1C=C(C(C)=O)C(=O)C1CC(C)C
InChIInChI=1S/C20H31NO3/c1-5-6-7-8-9-10-11-12-19(23)21-14-17(16(4)22)20(24)18(21)13-15(2)3/h11-12,14-15,18H,5-10,13H2,1-4H3
InChIKeyOKGLFAXMOZHEKI-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.20
Rot. Bonds10

About 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one

4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one (PubChem CID 70185795) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one.

Molecular Properties

Compound Name4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one
PubChem CID70185795
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one
SMILESCCCCCCCC=CC(=O)N1C=C(C(C)=O)C(=O)C1CC(C)C
InChIInChI=1S/C20H31NO3/c1-5-6-7-8-9-10-11-12-19(23)21-14-17(16(4)22)20(24)18(21)13-15(2)3/h11-12,14-15,18H,5-10,13H2,1-4H3
InChIKeyOKGLFAXMOZHEKI-UHFFFAOYSA-N
XLogP4.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one?
The IUPAC name of 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one (CID 70185795) is 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one.
What is the SMILES notation for 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one?
The canonical SMILES for 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one is CCCCCCCC=CC(=O)N1C=C(C(C)=O)C(=O)C1CC(C)C.
What is the InChIKey of 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one?
The InChIKey is OKGLFAXMOZHEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-5-6-7-8-9-10-11-12-19(23)21-14-17(16(4)22)20(24)18(21)13-15(2)3/h11-12,14-15,18H,5-10,13H2,1-4H3.
What are the key properties of 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one?
4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one has a molecular weight of 333.47 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-dec-2-enoyl-2-(2-methylpropyl)-2H-pyrrol-3-one is sourced from PubChem (CID 70185795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).