2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione

C16H21NO3 — CID 91386291

IUPAC2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione
SMILESCCc1ccc(ON)cc1C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C16H21NO3/c1-4-10-5-6-11(20-17)9-12(10)14-13(18)7-8-16(2,3)15(14)19/h5-6,9,14H,4,7-8,17H2,1-3H3
InChIKeyVCUAMYSXMIDSRY-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.54
Rot. Bonds3

About 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione

2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione (PubChem CID 91386291) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione
PubChem CID91386291
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione
SMILESCCc1ccc(ON)cc1C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C16H21NO3/c1-4-10-5-6-11(20-17)9-12(10)14-13(18)7-8-16(2,3)15(14)19/h5-6,9,14H,4,7-8,17H2,1-3H3
InChIKeyVCUAMYSXMIDSRY-UHFFFAOYSA-N
XLogP2.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione (CID 91386291) is 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione is CCc1ccc(ON)cc1C1C(=O)CCC(C)(C)C1=O.
What is the InChIKey of 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione?
The InChIKey is VCUAMYSXMIDSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-10-5-6-11(20-17)9-12(10)14-13(18)7-8-16(2,3)15(14)19/h5-6,9,14H,4,7-8,17H2,1-3H3.
What are the key properties of 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione?
2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione has a molecular weight of 275.35 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 91386291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).