2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C16H24O2 — CID 118260722

IUPAC2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(C)C)=C(C)C1=O
InChIInChI=1S/C16H24O2/c1-9(2)8-16(6,7)13-12(5)14(17)10(3)11(4)15(13)18/h9H,8H2,1-7H3
InChIKeyJPOSOZSVFMQNGU-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.86
Rot. Bonds3

About 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 118260722) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID118260722
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(C)(C)CC(C)C)=C(C)C1=O
InChIInChI=1S/C16H24O2/c1-9(2)8-16(6,7)13-12(5)14(17)10(3)11(4)15(13)18/h9H,8H2,1-7H3
InChIKeyJPOSOZSVFMQNGU-UHFFFAOYSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 118260722) is 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(C)(C)CC(C)C)=C(C)C1=O.
What is the InChIKey of 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JPOSOZSVFMQNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-9(2)8-16(6,7)13-12(5)14(17)10(3)11(4)15(13)18/h9H,8H2,1-7H3.
What are the key properties of 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 248.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpentan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118260722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).