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

C47H91NO2 — CID 165017484

IUPAC1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one
SMILESC=CCN(CCC(=O)CCCCCCCCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)41-44-48(43-6-3)45-42-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6H,3-5,7-45H2,1-2H3
InChIKeyKQMTUSDGPYBTSO-UHFFFAOYSA-N
MW702.25 g/mol
LogP15.48
Rot. Bonds44

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

1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one (PubChem CID 165017484) has the molecular formula C47H91NO2 and a molecular weight of 702.25 g/mol. Its IUPAC name is 1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one.

Molecular Properties

Compound Name1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one
PubChem CID165017484
Molecular FormulaC47H91NO2
Molecular Weight702.25 g/mol
Exact Mass701.70
IUPAC Name1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one
SMILESC=CCN(CCC(=O)CCCCCCCCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)41-44-48(43-6-3)45-42-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6H,3-5,7-45H2,1-2H3
InChIKeyKQMTUSDGPYBTSO-UHFFFAOYSA-N
XLogP15.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.25
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one?
The IUPAC name of 1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one (CID 165017484) is 1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one.
What is the SMILES notation for 1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one?
The canonical SMILES for 1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one is C=CCN(CCC(=O)CCCCCCCCCCCCCCCCCCC)CCC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one?
The InChIKey is KQMTUSDGPYBTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)41-44-48(43-6-3)45-42-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6H,3-5,7-45H2,1-2H3.
What are the key properties of 1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one?
1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one has a molecular weight of 702.25 g/mol, XLogP of 15.48, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxodocosyl(prop-2-enyl)amino]docosan-3-one is sourced from PubChem (CID 165017484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).