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

C12H14O3 — CID 6480939

IUPAC4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC1=CC(=O)C(=O)C(C)=C1O
InChIInChI=1S/C12H14O3/c1-7(2)4-5-9-6-10(13)12(15)8(3)11(9)14/h4,6,14H,5H2,1-3H3
InChIKeyRRERNWMYNIHWAK-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.25
Rot. Bonds2

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

4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 6480939) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID6480939
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)=CCC1=CC(=O)C(=O)C(C)=C1O
InChIInChI=1S/C12H14O3/c1-7(2)4-5-9-6-10(13)12(15)8(3)11(9)14/h4,6,14H,5H2,1-3H3
InChIKeyRRERNWMYNIHWAK-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': '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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione (CID 6480939) is 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione is CC(C)=CCC1=CC(=O)C(=O)C(C)=C1O.
What is the InChIKey of 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is RRERNWMYNIHWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(2)4-5-9-6-10(13)12(15)8(3)11(9)14/h4,6,14H,5H2,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione?
4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-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 4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 6480939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).