1-iminohexadec-1-en-3-one

C16H29NO — CID 23621437

IUPAC1-iminohexadec-1-en-3-one
SMILESCCCCCCCCCCCCCC(=O)C=C=N
InChIInChI=1S/C16H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17/h14,17H,2-13H2,1H3
InChIKeyCHAIXBMDHLELII-UHFFFAOYSA-N
MW251.41 g/mol
LogP5.06
Rot. Bonds13

About 1-iminohexadec-1-en-3-one

1-iminohexadec-1-en-3-one (PubChem CID 23621437) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-iminohexadec-1-en-3-one.

Molecular Properties

Compound Name1-iminohexadec-1-en-3-one
PubChem CID23621437
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-iminohexadec-1-en-3-one
SMILESCCCCCCCCCCCCCC(=O)C=C=N
InChIInChI=1S/C16H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17/h14,17H,2-13H2,1H3
InChIKeyCHAIXBMDHLELII-UHFFFAOYSA-N
XLogP5.06
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.41
LogP ≤ 55.06
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'}

Analyze 1-iminohexadec-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-iminohexadec-1-en-3-one?
The IUPAC name of 1-iminohexadec-1-en-3-one (CID 23621437) is 1-iminohexadec-1-en-3-one.
What is the SMILES notation for 1-iminohexadec-1-en-3-one?
The canonical SMILES for 1-iminohexadec-1-en-3-one is CCCCCCCCCCCCCC(=O)C=C=N.
What is the InChIKey of 1-iminohexadec-1-en-3-one?
The InChIKey is CHAIXBMDHLELII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17/h14,17H,2-13H2,1H3.
What are the key properties of 1-iminohexadec-1-en-3-one?
1-iminohexadec-1-en-3-one has a molecular weight of 251.41 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iminohexadec-1-en-3-one is sourced from PubChem (CID 23621437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).