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

C11H14O3 — CID 18663660

IUPAC4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCCC(C)(C)C1=CC(=O)C(=O)C=C1O
InChIInChI=1S/C11H14O3/c1-4-11(2,3)7-5-9(13)10(14)6-8(7)12/h5-6,12H,4H2,1-3H3
InChIKeyZATPVHQSEOPQTR-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.94
Rot. Bonds2

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

4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 18663660) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID18663660
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCCC(C)(C)C1=CC(=O)C(=O)C=C1O
InChIInChI=1S/C11H14O3/c1-4-11(2,3)7-5-9(13)10(14)6-8(7)12/h5-6,12H,4H2,1-3H3
InChIKeyZATPVHQSEOPQTR-UHFFFAOYSA-N
XLogP1.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione (CID 18663660) is 4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione is CCC(C)(C)C1=CC(=O)C(=O)C=C1O.
What is the InChIKey of 4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is ZATPVHQSEOPQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-11(2,3)7-5-9(13)10(14)6-8(7)12/h5-6,12H,4H2,1-3H3.
What are the key properties of 4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione?
4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 194.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-methylbutan-2-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 18663660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).