[2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium

C20H31O4+ — CID 142872726

IUPAC[2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C(C)=C(C(C)(C)C/C=C(\C)CC(C)C)C(=O)C(OC)=C1OC
InChIInChI=1S/C20H30O4/c1-12(2)11-13(3)9-10-20(5,6)15-14(4)16(21)18(23-7)19(24-8)17(15)22/h9,12H,10-11H2,1-8H3/p+1/b13-9+
InChIKeyZOKFHEFFIBCJKR-UKTHLTGXSA-O
MW335.46 g/mol
LogP4.34
Rot. Bonds7

About [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium

[2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium (PubChem CID 142872726) has the molecular formula C20H31O4+ and a molecular weight of 335.46 g/mol. Its IUPAC name is [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium.

Molecular Properties

Compound Name[2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium
PubChem CID142872726
Molecular FormulaC20H31O4+
Molecular Weight335.46 g/mol
Exact Mass335.22
IUPAC Name[2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C(C)=C(C(C)(C)C/C=C(\C)CC(C)C)C(=O)C(OC)=C1OC
InChIInChI=1S/C20H30O4/c1-12(2)11-13(3)9-10-20(5,6)15-14(4)16(21)18(23-7)19(24-8)17(15)22/h9,12H,10-11H2,1-8H3/p+1/b13-9+
InChIKeyZOKFHEFFIBCJKR-UKTHLTGXSA-O
XLogP4.34
TPSA56.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The IUPAC name of [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium (CID 142872726) is [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium.
What is the SMILES notation for [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The canonical SMILES for [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium is [H]/[O+]=C1\C(C)=C(C(C)(C)C/C=C(\C)CC(C)C)C(=O)C(OC)=C1OC.
What is the InChIKey of [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The InChIKey is ZOKFHEFFIBCJKR-UKTHLTGXSA-O. The full InChI is InChI=1S/C20H30O4/c1-12(2)11-13(3)9-10-20(5,6)15-14(4)16(21)18(23-7)19(24-8)17(15)22/h9,12H,10-11H2,1-8H3/p+1/b13-9+.
What are the key properties of [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium?
[2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium has a molecular weight of 335.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethoxy-6-methyl-4-oxo-5-[(E)-2,5,7-trimethyloct-4-en-2-yl]cyclohexa-2,5-dien-1-ylidene]oxidanium is sourced from PubChem (CID 142872726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).