5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide

C16H21NO3 — CID 67719434

IUPAC5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide
SMILESCC(=O)Nc1ccccc1.CC1(C)CC(=O)CC(=O)C1
InChIInChI=1S/C8H9NO.C8H12O2/c1-7(10)9-8-5-3-2-4-6-8;1-8(2)4-6(9)3-7(10)5-8/h2-6H,1H3,(H,9,10);3-5H2,1-2H3
InChIKeyDUYSLCKFKKVBQX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.98
Rot. Bonds1

About 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide

5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide (PubChem CID 67719434) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide.

Molecular Properties

Compound Name5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide
PubChem CID67719434
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide
SMILESCC(=O)Nc1ccccc1.CC1(C)CC(=O)CC(=O)C1
InChIInChI=1S/C8H9NO.C8H12O2/c1-7(10)9-8-5-3-2-4-6-8;1-8(2)4-6(9)3-7(10)5-8/h2-6H,1H3,(H,9,10);3-5H2,1-2H3
InChIKeyDUYSLCKFKKVBQX-UHFFFAOYSA-N
XLogP2.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide?
The IUPAC name of 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide (CID 67719434) is 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide.
What is the SMILES notation for 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide?
The canonical SMILES for 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide is CC(=O)Nc1ccccc1.CC1(C)CC(=O)CC(=O)C1.
What is the InChIKey of 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide?
The InChIKey is DUYSLCKFKKVBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C8H12O2/c1-7(10)9-8-5-3-2-4-6-8;1-8(2)4-6(9)3-7(10)5-8/h2-6H,1H3,(H,9,10);3-5H2,1-2H3.
What are the key properties of 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide?
5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide has a molecular weight of 275.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide is sourced from PubChem (CID 67719434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).