2-acetylcyclohexan-1-one;phenyl acetate

C16H20O4 — CID 70464637

IUPAC2-acetylcyclohexan-1-one;phenyl acetate
SMILESCC(=O)C1CCCCC1=O.CC(=O)Oc1ccccc1
InChIInChI=1S/C8H8O2.C8H12O2/c1-7(9)10-8-5-3-2-4-6-8;1-6(9)7-4-2-3-5-8(7)10/h2-6H,1H3;7H,2-5H2,1H3
InChIKeyNLDLCBADXDJHCG-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.95
Rot. Bonds2

About 2-acetylcyclohexan-1-one;phenyl acetate

2-acetylcyclohexan-1-one;phenyl acetate (PubChem CID 70464637) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-acetylcyclohexan-1-one;phenyl acetate.

Molecular Properties

Compound Name2-acetylcyclohexan-1-one;phenyl acetate
PubChem CID70464637
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-acetylcyclohexan-1-one;phenyl acetate
SMILESCC(=O)C1CCCCC1=O.CC(=O)Oc1ccccc1
InChIInChI=1S/C8H8O2.C8H12O2/c1-7(9)10-8-5-3-2-4-6-8;1-6(9)7-4-2-3-5-8(7)10/h2-6H,1H3;7H,2-5H2,1H3
InChIKeyNLDLCBADXDJHCG-UHFFFAOYSA-N
XLogP2.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetylcyclododecan-1-one
CID 4255606
[4-(2-oxocyclohexyl)oxyphenyl] acetate
CID 134216242
phenyl acetate;hydroiodide
CID 172788123
cyclohexane-1,4-diamine;phenyl acetate
CID 160761577
sodium;phenyl acetate;sulfur dioxide
CID 172838332
2-benzoylcyclotridecan-1-one
CID 101422484
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154

Frequently Asked Questions

What is the IUPAC name of 2-acetylcyclohexan-1-one;phenyl acetate?
The IUPAC name of 2-acetylcyclohexan-1-one;phenyl acetate (CID 70464637) is 2-acetylcyclohexan-1-one;phenyl acetate.
What is the SMILES notation for 2-acetylcyclohexan-1-one;phenyl acetate?
The canonical SMILES for 2-acetylcyclohexan-1-one;phenyl acetate is CC(=O)C1CCCCC1=O.CC(=O)Oc1ccccc1.
What is the InChIKey of 2-acetylcyclohexan-1-one;phenyl acetate?
The InChIKey is NLDLCBADXDJHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C8H12O2/c1-7(9)10-8-5-3-2-4-6-8;1-6(9)7-4-2-3-5-8(7)10/h2-6H,1H3;7H,2-5H2,1H3.
What are the key properties of 2-acetylcyclohexan-1-one;phenyl acetate?
2-acetylcyclohexan-1-one;phenyl acetate has a molecular weight of 276.33 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylcyclohexan-1-one;phenyl acetate is sourced from PubChem (CID 70464637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).