4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one

C22H35NO4 — CID 72706005

IUPAC4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCCCCCCC/C=C/C(=O)N1C(=O)C(C(=O)CCC)=C(O)C1CC(C)C
InChIInChI=1S/C22H35NO4/c1-5-7-8-9-10-11-12-14-19(25)23-17(15-16(3)4)21(26)20(22(23)27)18(24)13-6-2/h12,14,16-17,26H,5-11,13,15H2,1-4H3/b14-12+
InChIKeySACBHPHDUPNGDU-WYMLVPIESA-N
MW377.53 g/mol
LogP4.87
Rot. Bonds12

About 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one

4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one (PubChem CID 72706005) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
PubChem CID72706005
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Name4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCCCCCCC/C=C/C(=O)N1C(=O)C(C(=O)CCC)=C(O)C1CC(C)C
InChIInChI=1S/C22H35NO4/c1-5-7-8-9-10-11-12-14-19(25)23-17(15-16(3)4)21(26)20(22(23)27)18(24)13-6-2/h12,14,16-17,26H,5-11,13,15H2,1-4H3/b14-12+
InChIKeySACBHPHDUPNGDU-WYMLVPIESA-N
XLogP4.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The IUPAC name of 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one (CID 72706005) is 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one is CCCCCCC/C=C/C(=O)N1C(=O)C(C(=O)CCC)=C(O)C1CC(C)C.
What is the InChIKey of 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The InChIKey is SACBHPHDUPNGDU-WYMLVPIESA-N. The full InChI is InChI=1S/C22H35NO4/c1-5-7-8-9-10-11-12-14-19(25)23-17(15-16(3)4)21(26)20(22(23)27)18(24)13-6-2/h12,14,16-17,26H,5-11,13,15H2,1-4H3/b14-12+.
What are the key properties of 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one has a molecular weight of 377.53 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-1-[(E)-dec-2-enoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 72706005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).