1-iminoicos-1-en-3-one

C20H37NO — CID 20975774

IUPAC1-iminoicos-1-en-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C=C=N
InChIInChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h18,21H,2-17H2,1H3
InChIKeyLNWQAUIQKYJIKU-UHFFFAOYSA-N
MW307.52 g/mol
LogP6.62
Rot. Bonds17

About 1-iminoicos-1-en-3-one

1-iminoicos-1-en-3-one (PubChem CID 20975774) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 1-iminoicos-1-en-3-one.

Molecular Properties

Compound Name1-iminoicos-1-en-3-one
PubChem CID20975774
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name1-iminoicos-1-en-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C=C=N
InChIInChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h18,21H,2-17H2,1H3
InChIKeyLNWQAUIQKYJIKU-UHFFFAOYSA-N
XLogP6.62
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iminoicos-1-en-3-one?
The IUPAC name of 1-iminoicos-1-en-3-one (CID 20975774) is 1-iminoicos-1-en-3-one.
What is the SMILES notation for 1-iminoicos-1-en-3-one?
The canonical SMILES for 1-iminoicos-1-en-3-one is CCCCCCCCCCCCCCCCCC(=O)C=C=N.
What is the InChIKey of 1-iminoicos-1-en-3-one?
The InChIKey is LNWQAUIQKYJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h18,21H,2-17H2,1H3.
What are the key properties of 1-iminoicos-1-en-3-one?
1-iminoicos-1-en-3-one has a molecular weight of 307.52 g/mol, XLogP of 6.62, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iminoicos-1-en-3-one is sourced from PubChem (CID 20975774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).