(4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one

C18H35NO — CID 90351465

IUPAC(4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one
SMILESC=CCCCCCC[C@@](C)(C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C18H35NO/c1-8-9-10-11-12-13-14-18(6,17(20)15(2)3)19(7)16(4)5/h8,15-16H,1,9-14H2,2-7H3/t18-/m0/s1
InChIKeyAAFVFRZUFQIUGC-SFHVURJKSA-N
MW281.48 g/mol
LogP4.84
Rot. Bonds11

About (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one

(4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one (PubChem CID 90351465) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one.

Molecular Properties

Compound Name(4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one
PubChem CID90351465
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name(4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one
SMILESC=CCCCCCC[C@@](C)(C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C18H35NO/c1-8-9-10-11-12-13-14-18(6,17(20)15(2)3)19(7)16(4)5/h8,15-16H,1,9-14H2,2-7H3/t18-/m0/s1
InChIKeyAAFVFRZUFQIUGC-SFHVURJKSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
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 (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one?
The IUPAC name of (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one (CID 90351465) is (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one.
What is the SMILES notation for (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one?
The canonical SMILES for (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one is C=CCCCCCC[C@@](C)(C(=O)C(C)C)N(C)C(C)C.
What is the InChIKey of (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one?
The InChIKey is AAFVFRZUFQIUGC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H35NO/c1-8-9-10-11-12-13-14-18(6,17(20)15(2)3)19(7)16(4)5/h8,15-16H,1,9-14H2,2-7H3/t18-/m0/s1.
What are the key properties of (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one?
(4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one has a molecular weight of 281.48 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]dodec-11-en-3-one is sourced from PubChem (CID 90351465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).