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

C15H18O4 — CID 91612065

IUPAC2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)=C=CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C15H18O4/c1-6-9(2)7-8-11-10(3)12(16)14(18-4)15(19-5)13(11)17/h8H,6H2,1-5H3
InChIKeyCHJXDIZCQYJPIQ-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.47
Rot. Bonds4

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

2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 91612065) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID91612065
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)=C=CC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C15H18O4/c1-6-9(2)7-8-11-10(3)12(16)14(18-4)15(19-5)13(11)17/h8H,6H2,1-5H3
InChIKeyCHJXDIZCQYJPIQ-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.47
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-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione (CID 91612065) is 2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione is CCC(C)=C=CC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CHJXDIZCQYJPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-6-9(2)7-8-11-10(3)12(16)14(18-4)15(19-5)13(11)17/h8H,6H2,1-5H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(3-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 262.30 g/mol, XLogP of 2.47, 4 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-methylpenta-1,2-dienyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 91612065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).