5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione

C10H16O3 — CID 91578160

IUPAC5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione
SMILESCOC1C(=O)CC(C)(C)C(=O)C1C
InChIInChI=1S/C10H16O3/c1-6-8(13-4)7(11)5-10(2,3)9(6)12/h6,8H,5H2,1-4H3
InChIKeyMBTRLCLZSUGNOL-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.21
Rot. Bonds1

About 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione

5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione (PubChem CID 91578160) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione.

Molecular Properties

Compound Name5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione
PubChem CID91578160
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione
SMILESCOC1C(=O)CC(C)(C)C(=O)C1C
InChIInChI=1S/C10H16O3/c1-6-8(13-4)7(11)5-10(2,3)9(6)12/h6,8H,5H2,1-4H3
InChIKeyMBTRLCLZSUGNOL-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione?
The IUPAC name of 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione (CID 91578160) is 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione.
What is the SMILES notation for 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione?
The canonical SMILES for 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione is COC1C(=O)CC(C)(C)C(=O)C1C.
What is the InChIKey of 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione?
The InChIKey is MBTRLCLZSUGNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-8(13-4)7(11)5-10(2,3)9(6)12/h6,8H,5H2,1-4H3.
What are the key properties of 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione?
5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione has a molecular weight of 184.23 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione is sourced from PubChem (CID 91578160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).