2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one

C25H47NO — CID 162724267

IUPAC2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one
SMILESCNCCCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C25H47NO/c1-22-23(25(2,3)20-19-24(22)27)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-26-4/h26H,5-21H2,1-4H3
InChIKeyNUDZYSIBHVQRNE-UHFFFAOYSA-N
MW377.66 g/mol
LogP7.37
Rot. Bonds16

About 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one

2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one (PubChem CID 162724267) has the molecular formula C25H47NO and a molecular weight of 377.66 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one
PubChem CID162724267
Molecular FormulaC25H47NO
Molecular Weight377.66 g/mol
Exact Mass377.37
IUPAC Name2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one
SMILESCNCCCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C25H47NO/c1-22-23(25(2,3)20-19-24(22)27)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-26-4/h26H,5-21H2,1-4H3
InChIKeyNUDZYSIBHVQRNE-UHFFFAOYSA-N
XLogP7.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.66
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one (CID 162724267) is 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one is CNCCCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one?
The InChIKey is NUDZYSIBHVQRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO/c1-22-23(25(2,3)20-19-24(22)27)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-26-4/h26H,5-21H2,1-4H3.
What are the key properties of 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one has a molecular weight of 377.66 g/mol, XLogP of 7.37, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-[15-(methylamino)pentadecyl]cyclohex-2-en-1-one is sourced from PubChem (CID 162724267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).