4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione

C11H14O2 — CID 22448410

IUPAC4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCCC(C)(C)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C11H14O2/c1-4-11(2,3)8-5-6-9(12)10(13)7-8/h5-7H,4H2,1-3H3
InChIKeyQLXBWLOIVLHBDI-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.06
Rot. Bonds2

About 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione

4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 22448410) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID22448410
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCCC(C)(C)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C11H14O2/c1-4-11(2,3)8-5-6-9(12)10(13)7-8/h5-7H,4H2,1-3H3
InChIKeyQLXBWLOIVLHBDI-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione (CID 22448410) is 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione is CCC(C)(C)C1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is QLXBWLOIVLHBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-4-11(2,3)8-5-6-9(12)10(13)7-8/h5-7H,4H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 178.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 22448410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).