2-(2,2-diethoxyethyl)cyclohexane-1,3-dione

C12H20O4 — CID 20534715

IUPAC2-(2,2-diethoxyethyl)cyclohexane-1,3-dione
SMILESCCOC(CC1C(=O)CCCC1=O)OCC
InChIInChI=1S/C12H20O4/c1-3-15-12(16-4-2)8-9-10(13)6-5-7-11(9)14/h9,12H,3-8H2,1-2H3
InChIKeyXCRLSJPBVAAHNO-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.71
Rot. Bonds6

About 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione

2-(2,2-diethoxyethyl)cyclohexane-1,3-dione (PubChem CID 20534715) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,2-diethoxyethyl)cyclohexane-1,3-dione
PubChem CID20534715
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(2,2-diethoxyethyl)cyclohexane-1,3-dione
SMILESCCOC(CC1C(=O)CCCC1=O)OCC
InChIInChI=1S/C12H20O4/c1-3-15-12(16-4-2)8-9-10(13)6-5-7-11(9)14/h9,12H,3-8H2,1-2H3
InChIKeyXCRLSJPBVAAHNO-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.71
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 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione (CID 20534715) is 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione is CCOC(CC1C(=O)CCCC1=O)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione?
The InChIKey is XCRLSJPBVAAHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-15-12(16-4-2)8-9-10(13)6-5-7-11(9)14/h9,12H,3-8H2,1-2H3.
What are the key properties of 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione?
2-(2,2-diethoxyethyl)cyclohexane-1,3-dione has a molecular weight of 228.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 20534715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).