1-[bis(prop-2-enyl)amino]docosan-3-one

C28H53NO — CID 165051041

IUPAC1-[bis(prop-2-enyl)amino]docosan-3-one
SMILESC=CCN(CC=C)CCC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H53NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(30)24-27-29(25-5-2)26-6-3/h5-6H,2-4,7-27H2,1H3
InChIKeyPQWLEBRGLBLBFM-UHFFFAOYSA-N
MW419.74 g/mol
LogP8.66
Rot. Bonds25

About 1-[bis(prop-2-enyl)amino]docosan-3-one

1-[bis(prop-2-enyl)amino]docosan-3-one (PubChem CID 165051041) has the molecular formula C28H53NO and a molecular weight of 419.74 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)amino]docosan-3-one.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)amino]docosan-3-one
PubChem CID165051041
Molecular FormulaC28H53NO
Molecular Weight419.74 g/mol
Exact Mass419.41
IUPAC Name1-[bis(prop-2-enyl)amino]docosan-3-one
SMILESC=CCN(CC=C)CCC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H53NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(30)24-27-29(25-5-2)26-6-3/h5-6H,2-4,7-27H2,1H3
InChIKeyPQWLEBRGLBLBFM-UHFFFAOYSA-N
XLogP8.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(prop-2-enyl)amino]docosan-3-one?
The IUPAC name of 1-[bis(prop-2-enyl)amino]docosan-3-one (CID 165051041) is 1-[bis(prop-2-enyl)amino]docosan-3-one.
What is the SMILES notation for 1-[bis(prop-2-enyl)amino]docosan-3-one?
The canonical SMILES for 1-[bis(prop-2-enyl)amino]docosan-3-one is C=CCN(CC=C)CCC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[bis(prop-2-enyl)amino]docosan-3-one?
The InChIKey is PQWLEBRGLBLBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(30)24-27-29(25-5-2)26-6-3/h5-6H,2-4,7-27H2,1H3.
What are the key properties of 1-[bis(prop-2-enyl)amino]docosan-3-one?
1-[bis(prop-2-enyl)amino]docosan-3-one has a molecular weight of 419.74 g/mol, XLogP of 8.66, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)amino]docosan-3-one is sourced from PubChem (CID 165051041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).