[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate

C16H16O4 — CID 46904828

IUPAC[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C16H16O4/c1-10(17)20-13-6-4-5-11(7-13)14-8-12(18)9-16(2,3)15(14)19/h4-8H,9H2,1-3H3
InChIKeySIKIZGYKZSGHGG-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.56
Rot. Bonds2

About [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate

[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate (PubChem CID 46904828) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate
PubChem CID46904828
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C16H16O4/c1-10(17)20-13-6-4-5-11(7-13)14-8-12(18)9-16(2,3)15(14)19/h4-8H,9H2,1-3H3
InChIKeySIKIZGYKZSGHGG-UHFFFAOYSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate?
The IUPAC name of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate (CID 46904828) is [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate.
What is the SMILES notation for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate?
The canonical SMILES for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate is CC(=O)Oc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1.
What is the InChIKey of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate?
The InChIKey is SIKIZGYKZSGHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-10(17)20-13-6-4-5-11(7-13)14-8-12(18)9-16(2,3)15(14)19/h4-8H,9H2,1-3H3.
What are the key properties of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate?
[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate has a molecular weight of 272.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] acetate is sourced from PubChem (CID 46904828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).