2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one

C21H43NO2 — CID 123272750

IUPAC2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one
SMILESCC(C)(C)CC(C)(CNC(C)(C)C(=O)CCCCCO)C(C)(C)C
InChIInChI=1S/C21H43NO2/c1-18(2,3)15-21(9,19(4,5)6)16-22-20(7,8)17(24)13-11-10-12-14-23/h22-23H,10-16H2,1-9H3
InChIKeyXQJGDMUAKWHYTG-UHFFFAOYSA-N
MW341.58 g/mol
LogP4.97
Rot. Bonds10

About 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one

2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one (PubChem CID 123272750) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one.

Molecular Properties

Compound Name2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one
PubChem CID123272750
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one
SMILESCC(C)(C)CC(C)(CNC(C)(C)C(=O)CCCCCO)C(C)(C)C
InChIInChI=1S/C21H43NO2/c1-18(2,3)15-21(9,19(4,5)6)16-22-20(7,8)17(24)13-11-10-12-14-23/h22-23H,10-16H2,1-9H3
InChIKeyXQJGDMUAKWHYTG-UHFFFAOYSA-N
XLogP4.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one?
The IUPAC name of 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one (CID 123272750) is 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one.
What is the SMILES notation for 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one?
The canonical SMILES for 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one is CC(C)(C)CC(C)(CNC(C)(C)C(=O)CCCCCO)C(C)(C)C.
What is the InChIKey of 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one?
The InChIKey is XQJGDMUAKWHYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2/c1-18(2,3)15-21(9,19(4,5)6)16-22-20(7,8)17(24)13-11-10-12-14-23/h22-23H,10-16H2,1-9H3.
What are the key properties of 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one?
2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one has a molecular weight of 341.58 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-2,4,4-trimethylpentyl)amino]-8-hydroxy-2-methyloctan-3-one is sourced from PubChem (CID 123272750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).