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

C15H20O3 — CID 71165506

IUPAC2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(OC)C(=O)C(C)=C(CC=C(C)C)C1=O
InChIInChI=1S/C15H20O3/c1-6-11-14(17)12(8-7-9(2)3)10(4)13(16)15(11)18-5/h7H,6,8H2,1-5H3
InChIKeyKEGFWHNIWAMTCG-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.12
Rot. Bonds4

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

2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 71165506) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID71165506
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(OC)C(=O)C(C)=C(CC=C(C)C)C1=O
InChIInChI=1S/C15H20O3/c1-6-11-14(17)12(8-7-9(2)3)10(4)13(16)15(11)18-5/h7H,6,8H2,1-5H3
InChIKeyKEGFWHNIWAMTCG-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.12
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-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 71165506) is 2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is CCC1=C(OC)C(=O)C(C)=C(CC=C(C)C)C1=O.
What is the InChIKey of 2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KEGFWHNIWAMTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-6-11-14(17)12(8-7-9(2)3)10(4)13(16)15(11)18-5/h7H,6,8H2,1-5H3.
What are the key properties of 2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 248.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71165506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).