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

C14H18O3 — CID 71165508

IUPAC2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C)=C(CC=C(C)C)C1=O
InChIInChI=1S/C14H18O3/c1-8(2)6-7-11-9(3)12(15)10(4)14(17-5)13(11)16/h6H,7H2,1-5H3
InChIKeyDIQAKSJKCBIYKP-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.73
Rot. Bonds3

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

2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 71165508) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID71165508
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(C)=C(CC=C(C)C)C1=O
InChIInChI=1S/C14H18O3/c1-8(2)6-7-11-9(3)12(15)10(4)14(17-5)13(11)16/h6H,7H2,1-5H3
InChIKeyDIQAKSJKCBIYKP-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 71165508) is 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(C)=C(CC=C(C)C)C1=O.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DIQAKSJKCBIYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8(2)6-7-11-9(3)12(15)10(4)14(17-5)13(11)16/h6H,7H2,1-5H3.
What are the key properties of 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 234.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71165508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).