(E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one

C20H37NO — CID 19855851

IUPAC(E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one
SMILESC/C=C/CCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-16-20(22)21-17-18(2)14-13-15-19(21)3/h4-5,18-19H,6-17H2,1-3H3/b5-4+
InChIKeyJJGDZASFYUKHQT-SNAWJCMRSA-N
MW307.52 g/mol
LogP5.72
Rot. Bonds9

About (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one

(E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one (PubChem CID 19855851) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one
PubChem CID19855851
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name(E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one
SMILESC/C=C/CCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-16-20(22)21-17-18(2)14-13-15-19(21)3/h4-5,18-19H,6-17H2,1-3H3/b5-4+
InChIKeyJJGDZASFYUKHQT-SNAWJCMRSA-N
XLogP5.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one (CID 19855851) is (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one is C/C=C/CCCCCCCCC(=O)N1CC(C)CCCC1C.
What is the InChIKey of (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one?
The InChIKey is JJGDZASFYUKHQT-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-16-20(22)21-17-18(2)14-13-15-19(21)3/h4-5,18-19H,6-17H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one?
(E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one has a molecular weight of 307.52 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one is sourced from PubChem (CID 19855851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).