2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione

C14H20O4 — CID 102527036

IUPAC2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCC(C)C)=C(C)C1=O
InChIInChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h8H,6-7H2,1-5H3
InChIKeyDTVYIYQKAUROMK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds5

About 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 102527036) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID102527036
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCC(C)C)=C(C)C1=O
InChIInChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h8H,6-7H2,1-5H3
InChIKeyDTVYIYQKAUROMK-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 102527036) is 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCC(C)C)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DTVYIYQKAUROMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h8H,6-7H2,1-5H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 252.31 g/mol, XLogP of 2.40, 5 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-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102527036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).