2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione

C10H14O2 — CID 135170604

IUPAC2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione
SMILESC=C1C(=O)CC(C)(C)C(=O)C1C
InChIInChI=1S/C10H14O2/c1-6-7(2)9(12)10(3,4)5-8(6)11/h7H,1,5H2,2-4H3
InChIKeyNBISELCVRDMWKU-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.75
Rot. Bonds

About 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione

2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione (PubChem CID 135170604) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione.

Molecular Properties

Compound Name2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione
PubChem CID135170604
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione
SMILESC=C1C(=O)CC(C)(C)C(=O)C1C
InChIInChI=1S/C10H14O2/c1-6-7(2)9(12)10(3,4)5-8(6)11/h7H,1,5H2,2-4H3
InChIKeyNBISELCVRDMWKU-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,6,6-trimethyl-4,7-dihydro-1,3-benzodioxol-5-one
CID 119088951
(6R)-2,2,6-trimethylcyclohexane-1,4-dione
CID 10176229
2,2,6-trimethylcyclohexane-1,4-dione
CID 30181
3,5,5-trimethylpiperidine-2,4-dione
CID 83815448
(3S)-3-methyl-2-methylidenecyclopentan-1-one
CID 11789153
2,4,4,5,5-pentamethylcyclopentane-1,3-dione
CID 20686650
5-methoxy-2,2,6-trimethylcyclohexane-1,4-dione
CID 91578160
1,4,4-trimethylbicyclo[4.1.0]heptane-2,5-dione
CID 12640427
2,2,4,5-tetramethylcyclopentan-1-one
CID 13492787
2,2,5,5-tetramethylcyclohexane-1,4-dione
CID 13390715
dimethyl (3aS,6aS)-6a-methyl-4-methylidene-5-oxo-1,3,3a,6-tetrahydropentalene-2,2-dicarboxylate
CID 11032791
(4R)-4-(dichloromethyl)-4-methyloxetan-2-one
CID 131848322

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione?
The IUPAC name of 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione (CID 135170604) is 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione.
What is the SMILES notation for 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione?
The canonical SMILES for 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione is C=C1C(=O)CC(C)(C)C(=O)C1C.
What is the InChIKey of 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione?
The InChIKey is NBISELCVRDMWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-7(2)9(12)10(3,4)5-8(6)11/h7H,1,5H2,2-4H3.
What are the key properties of 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione?
2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione has a molecular weight of 166.22 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-5-methylidenecyclohexane-1,4-dione is sourced from PubChem (CID 135170604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).