15-methyl-1-pyrrolidin-1-yldocosan-1-one

C27H53NO — CID 86022776

IUPAC15-methyl-1-pyrrolidin-1-yldocosan-1-one
SMILESCCCCCCCC(C)CCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C27H53NO/c1-3-4-5-13-16-21-26(2)22-17-14-11-9-7-6-8-10-12-15-18-23-27(29)28-24-19-20-25-28/h26H,3-25H2,1-2H3
InChIKeyXFFIZVUFFWVRMT-UHFFFAOYSA-N
MW407.73 g/mol
LogP8.68
Rot. Bonds20

About 15-methyl-1-pyrrolidin-1-yldocosan-1-one

15-methyl-1-pyrrolidin-1-yldocosan-1-one (PubChem CID 86022776) has the molecular formula C27H53NO and a molecular weight of 407.73 g/mol. Its IUPAC name is 15-methyl-1-pyrrolidin-1-yldocosan-1-one.

Molecular Properties

Compound Name15-methyl-1-pyrrolidin-1-yldocosan-1-one
PubChem CID86022776
Molecular FormulaC27H53NO
Molecular Weight407.73 g/mol
Exact Mass407.41
IUPAC Name15-methyl-1-pyrrolidin-1-yldocosan-1-one
SMILESCCCCCCCC(C)CCCCCCCCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C27H53NO/c1-3-4-5-13-16-21-26(2)22-17-14-11-9-7-6-8-10-12-15-18-23-27(29)28-24-19-20-25-28/h26H,3-25H2,1-2H3
InChIKeyXFFIZVUFFWVRMT-UHFFFAOYSA-N
XLogP8.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 58.68
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 15-methyl-1-pyrrolidin-1-yldocosan-1-one?
The IUPAC name of 15-methyl-1-pyrrolidin-1-yldocosan-1-one (CID 86022776) is 15-methyl-1-pyrrolidin-1-yldocosan-1-one.
What is the SMILES notation for 15-methyl-1-pyrrolidin-1-yldocosan-1-one?
The canonical SMILES for 15-methyl-1-pyrrolidin-1-yldocosan-1-one is CCCCCCCC(C)CCCCCCCCCCCCCC(=O)N1CCCC1.
What is the InChIKey of 15-methyl-1-pyrrolidin-1-yldocosan-1-one?
The InChIKey is XFFIZVUFFWVRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO/c1-3-4-5-13-16-21-26(2)22-17-14-11-9-7-6-8-10-12-15-18-23-27(29)28-24-19-20-25-28/h26H,3-25H2,1-2H3.
What are the key properties of 15-methyl-1-pyrrolidin-1-yldocosan-1-one?
15-methyl-1-pyrrolidin-1-yldocosan-1-one has a molecular weight of 407.73 g/mol, XLogP of 8.68, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-1-pyrrolidin-1-yldocosan-1-one is sourced from PubChem (CID 86022776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).