(E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione

C14H26N2O2 — CID 167088009

IUPAC(E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione
SMILESCN[C@@H](C/C=C/CCCC(C)(N)C(C)=O)C(C)=O
InChIInChI=1S/C14H26N2O2/c1-11(17)13(16-4)9-7-5-6-8-10-14(3,15)12(2)18/h5,7,13,16H,6,8-10,15H2,1-4H3/b7-5+/t13-,14?/m0/s1
InChIKeyLHZTVVRKJHIFKZ-CSIDKBJMSA-N
MW254.37 g/mol
LogP1.59
Rot. Bonds9

About (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione

(E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione (PubChem CID 167088009) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione.

Molecular Properties

Compound Name(E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione
PubChem CID167088009
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name(E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione
SMILESCN[C@@H](C/C=C/CCCC(C)(N)C(C)=O)C(C)=O
InChIInChI=1S/C14H26N2O2/c1-11(17)13(16-4)9-7-5-6-8-10-14(3,15)12(2)18/h5,7,13,16H,6,8-10,15H2,1-4H3/b7-5+/t13-,14?/m0/s1
InChIKeyLHZTVVRKJHIFKZ-CSIDKBJMSA-N
XLogP1.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione?
The IUPAC name of (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione (CID 167088009) is (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione.
What is the SMILES notation for (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione?
The canonical SMILES for (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione is CN[C@@H](C/C=C/CCCC(C)(N)C(C)=O)C(C)=O.
What is the InChIKey of (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione?
The InChIKey is LHZTVVRKJHIFKZ-CSIDKBJMSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-11(17)13(16-4)9-7-5-6-8-10-14(3,15)12(2)18/h5,7,13,16H,6,8-10,15H2,1-4H3/b7-5+/t13-,14?/m0/s1.
What are the key properties of (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione?
(E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione has a molecular weight of 254.37 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-10-amino-10-methyl-3-(methylamino)dodec-5-ene-2,11-dione is sourced from PubChem (CID 167088009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).