3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C11H14O3 — CID 642460

IUPAC3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C11H14O3/c1-6(2)9-8(12)5-7(3)10(13)11(9)14-4/h5-6H,1-4H3
InChIKeyIZFIBRMTHIYADJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds2

About 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 642460) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID642460
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C11H14O3/c1-6(2)9-8(12)5-7(3)10(13)11(9)14-4/h5-6H,1-4H3
InChIKeyIZFIBRMTHIYADJ-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Coenzyme Q1
CID 4462
Coenzyme Q2
CID 5280346
2,3-Dimethoxy-5-methyl-1,4-benzoquinone
CID 69068
2-Methoxy-5-methyl-1,4-benzoquinone
CID 11958
2-Hexaprenyl-6-methoxy-1,4-benzoquinone
CID 5280826
2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone
CID 5280827
2-Methoxy-6-Methyl-1,4-Benzoquinone
CID 101355
2-Decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
CID 25010748
2-Decaprenyl-6-methoxy-1,4-benzoquinone
CID 25010761
Lztwxxjtdlqtat-uhfffaoysa-
CID 21592367
6-Methoxy-2-octaprenyl-1,4-benzoquinone
CID 5280835
3-Methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone
CID 5280836

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 642460) is 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IZFIBRMTHIYADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-6(2)9-8(12)5-7(3)10(13)11(9)14-4/h5-6H,1-4H3.
What are the key properties of 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 194.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 642460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).