2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione

C12H14O4 — CID 22966629

IUPAC2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESC/C=C/C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C12H14O4/c1-5-6-8-7(2)9(13)11(15-3)12(16-4)10(8)14/h5-6H,1-4H3/b6-5+
InChIKeyBSTMNHRJEIWVIO-AATRIKPKSA-N
MW222.24 g/mol
LogP1.54
Rot. Bonds3

About 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 22966629) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID22966629
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESC/C=C/C1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C12H14O4/c1-5-6-8-7(2)9(13)11(15-3)12(16-4)10(8)14/h5-6H,1-4H3/b6-5+
InChIKeyBSTMNHRJEIWVIO-AATRIKPKSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2,3-Dimethoxy-5-methyl-1,4-benzoquinone
CID 69068
2-Methoxy-5-methyl-1,4-benzoquinone
CID 11958
2-Methoxy-6-Methyl-1,4-Benzoquinone
CID 101355
Aurantiogliocladin
CID 12299893
2,3,5-Trimethoxy-6-(1-Propenyl)-2,5-Cyclohexadiene-1,4-Dione
CID 10868332
2-Methoxy-3-methyl-1,4-benzoquinone
CID 10931620
2-Methoxy-4-allylidene-2,5-cyclohexadiene-1-one
CID 71448980
Fumigatin
CID 119035
Methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
CID 136462571
2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-(2-propenyl)-
CID 5001295
2,3,5-Trimethoxy-6-(prop-1-en-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 71362855

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione (CID 22966629) is 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione is C/C=C/C1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is BSTMNHRJEIWVIO-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14O4/c1-5-6-8-7(2)9(13)11(15-3)12(16-4)10(8)14/h5-6H,1-4H3/b6-5+.
What are the key properties of 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 222.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 22966629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).