5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one

C26H51NO — CID 11646865

IUPAC5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one
SMILESCCCCCCCC/C=C/CCCCCCCCNC(C)CC(=O)C(C)CC
InChIInChI=1S/C26H51NO/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-25(4)23-26(28)24(3)6-2/h13-14,24-25,27H,5-12,15-23H2,1-4H3/b14-13+
InChIKeySRBHBRRBPJQKIG-BUHFOSPRSA-N
MW393.70 g/mol
LogP8.01
Rot. Bonds21

About 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one

5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one (PubChem CID 11646865) has the molecular formula C26H51NO and a molecular weight of 393.70 g/mol. Its IUPAC name is 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one.

Molecular Properties

Compound Name5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one
PubChem CID11646865
Molecular FormulaC26H51NO
Molecular Weight393.70 g/mol
Exact Mass393.40
IUPAC Name5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one
SMILESCCCCCCCC/C=C/CCCCCCCCNC(C)CC(=O)C(C)CC
InChIInChI=1S/C26H51NO/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-25(4)23-26(28)24(3)6-2/h13-14,24-25,27H,5-12,15-23H2,1-4H3/b14-13+
InChIKeySRBHBRRBPJQKIG-BUHFOSPRSA-N
XLogP8.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.70
LogP ≤ 58.01
H-Bond Donors ≤ 51
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 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one?
The IUPAC name of 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one (CID 11646865) is 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one.
What is the SMILES notation for 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one?
The canonical SMILES for 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one is CCCCCCCC/C=C/CCCCCCCCNC(C)CC(=O)C(C)CC.
What is the InChIKey of 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one?
The InChIKey is SRBHBRRBPJQKIG-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H51NO/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-25(4)23-26(28)24(3)6-2/h13-14,24-25,27H,5-12,15-23H2,1-4H3/b14-13+.
What are the key properties of 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one?
5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one has a molecular weight of 393.70 g/mol, XLogP of 8.01, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one is sourced from PubChem (CID 11646865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).