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

C14H18O4 — CID 163884053

IUPAC2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)CCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h1,6-7H2,2-5H3
InChIKeyPVUDZTNBXLVMPO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.32
Rot. Bonds5

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

2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 163884053) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID163884053
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)CCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h1,6-7H2,2-5H3
InChIKeyPVUDZTNBXLVMPO-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.32
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione (CID 163884053) is 2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione is C=C(C)CCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PVUDZTNBXLVMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h1,6-7H2,2-5H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-(3-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 250.29 g/mol, XLogP of 2.32, 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-methylbut-3-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163884053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).