2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione

C20H28O4 — CID 91183188

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(COCOC)CC1=O
InChIInChI=1S/C20H28O4/c1-5-15-7-13(3)8-16(6-2)19(15)20-17(21)9-14(10-18(20)22)11-24-12-23-4/h7-8,14,20H,5-6,9-12H2,1-4H3
InChIKeyWMFKTAIANNSLNI-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.37
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione

2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione (PubChem CID 91183188) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione
PubChem CID91183188
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(COCOC)CC1=O
InChIInChI=1S/C20H28O4/c1-5-15-7-13(3)8-16(6-2)19(15)20-17(21)9-14(10-18(20)22)11-24-12-23-4/h7-8,14,20H,5-6,9-12H2,1-4H3
InChIKeyWMFKTAIANNSLNI-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione (CID 91183188) is 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC(COCOC)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione?
The InChIKey is WMFKTAIANNSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-5-15-7-13(3)8-16(6-2)19(15)20-17(21)9-14(10-18(20)22)11-24-12-23-4/h7-8,14,20H,5-6,9-12H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione has a molecular weight of 332.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-(methoxymethoxymethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91183188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).