4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione

C13H20O2 — CID 20614815

IUPAC4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione
SMILESC=C1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O
InChIInChI=1S/C13H20O2/c1-8-9(14)11(2,3)13(6,7)12(4,5)10(8)15/h1H2,2-7H3
InChIKeyGQGGCONABXPMGS-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds

About 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione

4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione (PubChem CID 20614815) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione
PubChem CID20614815
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione
SMILESC=C1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O
InChIInChI=1S/C13H20O2/c1-8-9(14)11(2,3)13(6,7)12(4,5)10(8)15/h1H2,2-7H3
InChIKeyGQGGCONABXPMGS-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione?
The IUPAC name of 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione (CID 20614815) is 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione.
What is the SMILES notation for 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione?
The canonical SMILES for 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione is C=C1C(=O)C(C)(C)C(C)(C)C(C)(C)C1=O.
What is the InChIKey of 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione?
The InChIKey is GQGGCONABXPMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-9(14)11(2,3)13(6,7)12(4,5)10(8)15/h1H2,2-7H3.
What are the key properties of 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione?
4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione has a molecular weight of 208.30 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexamethyl-2-methylidenecyclohexane-1,3-dione is sourced from PubChem (CID 20614815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).