19-methyl-1-pyrrolidin-1-ylicosan-1-one

C25H49NO — CID 91705106

IUPAC19-methyl-1-pyrrolidin-1-ylicosan-1-one
SMILESCC(C)CCCCCCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C25H49NO/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-25(27)26-22-18-19-23-26/h24H,3-23H2,1-2H3
InChIKeyMMMMAQZKBKFVHQ-UHFFFAOYSA-N
MW379.67 g/mol
LogP7.90
Rot. Bonds18

About 19-methyl-1-pyrrolidin-1-ylicosan-1-one

19-methyl-1-pyrrolidin-1-ylicosan-1-one (PubChem CID 91705106) has the molecular formula C25H49NO and a molecular weight of 379.67 g/mol. Its IUPAC name is 19-methyl-1-pyrrolidin-1-ylicosan-1-one.

Molecular Properties

Compound Name19-methyl-1-pyrrolidin-1-ylicosan-1-one
PubChem CID91705106
Molecular FormulaC25H49NO
Molecular Weight379.67 g/mol
Exact Mass379.38
IUPAC Name19-methyl-1-pyrrolidin-1-ylicosan-1-one
SMILESCC(C)CCCCCCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C25H49NO/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-25(27)26-22-18-19-23-26/h24H,3-23H2,1-2H3
InChIKeyMMMMAQZKBKFVHQ-UHFFFAOYSA-N
XLogP7.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-1-pyrrolidin-1-ylicosan-1-one?
The IUPAC name of 19-methyl-1-pyrrolidin-1-ylicosan-1-one (CID 91705106) is 19-methyl-1-pyrrolidin-1-ylicosan-1-one.
What is the SMILES notation for 19-methyl-1-pyrrolidin-1-ylicosan-1-one?
The canonical SMILES for 19-methyl-1-pyrrolidin-1-ylicosan-1-one is CC(C)CCCCCCCCCCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of 19-methyl-1-pyrrolidin-1-ylicosan-1-one?
The InChIKey is MMMMAQZKBKFVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-25(27)26-22-18-19-23-26/h24H,3-23H2,1-2H3.
What are the key properties of 19-methyl-1-pyrrolidin-1-ylicosan-1-one?
19-methyl-1-pyrrolidin-1-ylicosan-1-one has a molecular weight of 379.67 g/mol, XLogP of 7.90, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-1-pyrrolidin-1-ylicosan-1-one is sourced from PubChem (CID 91705106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).