2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione

C12H16O3 — CID 550365

IUPAC2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)CC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O3/c1-4-8(2)5-9-6-10(13)7-11(15-3)12(9)14/h6-8H,4-5H2,1-3H3
InChIKeyKYHMEFMCHSPWKN-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds4

About 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione

2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 550365) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID550365
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)CC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C12H16O3/c1-4-8(2)5-9-6-10(13)7-11(15-3)12(9)14/h6-8H,4-5H2,1-3H3
InChIKeyKYHMEFMCHSPWKN-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 550365) is 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione is CCC(C)CC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KYHMEFMCHSPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-8(2)5-9-6-10(13)7-11(15-3)12(9)14/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(2-methylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 550365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).