2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione

C12H16O2 — CID 68719277

IUPAC2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCC(C)(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C12H16O2/c1-4-7-12(2,3)10-8-9(13)5-6-11(10)14/h5-6,8H,4,7H2,1-3H3
InChIKeyYETJDCYKFDIBHP-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds3

About 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione

2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 68719277) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID68719277
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCC(C)(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C12H16O2/c1-4-7-12(2,3)10-8-9(13)5-6-11(10)14/h5-6,8H,4,7H2,1-3H3
InChIKeyYETJDCYKFDIBHP-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
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-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 68719277) is 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione is CCCC(C)(C)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YETJDCYKFDIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-7-12(2,3)10-8-9(13)5-6-11(10)14/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 192.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 68719277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).