5-(dimethoxymethyl)cyclohexane-1,3-dione

C9H14O4 — CID 19347799

IUPAC5-(dimethoxymethyl)cyclohexane-1,3-dione
SMILESCOC(OC)C1CC(=O)CC(=O)C1
InChIInChI=1S/C9H14O4/c1-12-9(13-2)6-3-7(10)5-8(11)4-6/h6,9H,3-5H2,1-2H3
InChIKeyYYLZBWRESCAFSX-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.54
Rot. Bonds3

About 5-(dimethoxymethyl)cyclohexane-1,3-dione

5-(dimethoxymethyl)cyclohexane-1,3-dione (PubChem CID 19347799) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 5-(dimethoxymethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(dimethoxymethyl)cyclohexane-1,3-dione
PubChem CID19347799
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name5-(dimethoxymethyl)cyclohexane-1,3-dione
SMILESCOC(OC)C1CC(=O)CC(=O)C1
InChIInChI=1S/C9H14O4/c1-12-9(13-2)6-3-7(10)5-8(11)4-6/h6,9H,3-5H2,1-2H3
InChIKeyYYLZBWRESCAFSX-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.54
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 5-(dimethoxymethyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(dimethoxymethyl)cyclohexane-1,3-dione (CID 19347799) is 5-(dimethoxymethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(dimethoxymethyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(dimethoxymethyl)cyclohexane-1,3-dione is COC(OC)C1CC(=O)CC(=O)C1.
What is the InChIKey of 5-(dimethoxymethyl)cyclohexane-1,3-dione?
The InChIKey is YYLZBWRESCAFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-9(13-2)6-3-7(10)5-8(11)4-6/h6,9H,3-5H2,1-2H3.
What are the key properties of 5-(dimethoxymethyl)cyclohexane-1,3-dione?
5-(dimethoxymethyl)cyclohexane-1,3-dione has a molecular weight of 186.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethoxymethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 19347799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).