3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

C12H14O3 — CID 11687109

IUPAC3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC1=CC(=O)C(C)=C(O)C1=O
InChIInChI=1S/C12H14O3/c1-7(2)4-5-9-6-10(13)8(3)11(14)12(9)15/h4,6,14H,5H2,1-3H3
InChIKeyZWBAUTGNDSDRLF-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.25
Rot. Bonds2

About 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11687109) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID11687109
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCC1=CC(=O)C(C)=C(O)C1=O
InChIInChI=1S/C12H14O3/c1-7(2)4-5-9-6-10(13)8(3)11(14)12(9)15/h4,6,14H,5H2,1-3H3
InChIKeyZWBAUTGNDSDRLF-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 11687109) is 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC1=CC(=O)C(C)=C(O)C1=O.
What is the InChIKey of 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZWBAUTGNDSDRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(2)4-5-9-6-10(13)8(3)11(14)12(9)15/h4,6,14H,5H2,1-3H3.
What are the key properties of 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 206.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11687109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).