6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one

C12H16O4 — CID 141088837

IUPAC6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one
SMILESCCOC(OCC)C(=O)C1C=CC=CC1=O
InChIInChI=1S/C12H16O4/c1-3-15-12(16-4-2)11(14)9-7-5-6-8-10(9)13/h5-9,12H,3-4H2,1-2H3
InChIKeyBVOPRWPGAKAUOR-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.27
Rot. Bonds6

About 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one

6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one (PubChem CID 141088837) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one
PubChem CID141088837
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one
SMILESCCOC(OCC)C(=O)C1C=CC=CC1=O
InChIInChI=1S/C12H16O4/c1-3-15-12(16-4-2)11(14)9-7-5-6-8-10(9)13/h5-9,12H,3-4H2,1-2H3
InChIKeyBVOPRWPGAKAUOR-UHFFFAOYSA-N
XLogP1.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one (CID 141088837) is 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one is CCOC(OCC)C(=O)C1C=CC=CC1=O.
What is the InChIKey of 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one?
The InChIKey is BVOPRWPGAKAUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-15-12(16-4-2)11(14)9-7-5-6-8-10(9)13/h5-9,12H,3-4H2,1-2H3.
What are the key properties of 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one?
6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141088837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).