2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

C12H14O3 — CID 14636492

IUPAC2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(CC=C(C)C)C1=O
InChIInChI=1S/C12H14O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7H,5H2,1-3H3
InChIKeyORKVLBYJACXCNF-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.95
Rot. Bonds3

About 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 14636492) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID14636492
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(CC=C(C)C)C1=O
InChIInChI=1S/C12H14O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7H,5H2,1-3H3
InChIKeyORKVLBYJACXCNF-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.95
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Coenzyme Q10
CID 5281915
Coenzyme Q1
CID 4462
Coenzyme Q2
CID 5280346
Ubiquinone 9
CID 5280473
2,3-Dimethoxy-5-methyl-1,4-benzoquinone
CID 69068
CoQ4
CID 5283545
2-Methoxy-5-methyl-1,4-benzoquinone
CID 11958
Ubiquinone 8
CID 5283546
Coenzyme Q6
CID 5283544
Coenzyme Q7
CID 5289540
2-Methoxy-6-Methyl-1,4-Benzoquinone
CID 101355
2,3-Dimethoxy-5-methyl-6-(farnesylfarnesyl)-1,4-benzoquinone
CID 98470

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 14636492) is 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C=C(CC=C(C)C)C1=O.
What is the InChIKey of 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ORKVLBYJACXCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7H,5H2,1-3H3.
What are the key properties of 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 206.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14636492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).