2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione

C10H16O4 — CID 130595738

IUPAC2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione
SMILESCOC(OC)C1C(=O)CC(C)CC1=O
InChIInChI=1S/C10H16O4/c1-6-4-7(11)9(8(12)5-6)10(13-2)14-3/h6,9-10H,4-5H2,1-3H3
InChIKeyDMYNDXHEVROFII-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.79
Rot. Bonds3

About 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione

2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione (PubChem CID 130595738) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione
PubChem CID130595738
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione
SMILESCOC(OC)C1C(=O)CC(C)CC1=O
InChIInChI=1S/C10H16O4/c1-6-4-7(11)9(8(12)5-6)10(13-2)14-3/h6,9-10H,4-5H2,1-3H3
InChIKeyDMYNDXHEVROFII-UHFFFAOYSA-N
XLogP0.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.79
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-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione?
The IUPAC name of 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione (CID 130595738) is 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione is COC(OC)C1C(=O)CC(C)CC1=O.
What is the InChIKey of 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione?
The InChIKey is DMYNDXHEVROFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-6-4-7(11)9(8(12)5-6)10(13-2)14-3/h6,9-10H,4-5H2,1-3H3.
What are the key properties of 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione?
2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione has a molecular weight of 200.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)-5-methylcyclohexane-1,3-dione is sourced from PubChem (CID 130595738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).