2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C19H28O4 — CID 70917091

IUPAC2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(C)C/C=C(\C)CC(C)C)=C(C)C1=O
InChIInChI=1S/C19H28O4/c1-11(2)10-12(3)8-9-13(4)15-14(5)16(20)18(22-6)19(23-7)17(15)21/h8,11,13H,9-10H2,1-7H3/b12-8+
InChIKeyXYULBIAOKDUWIN-XYOKQWHBSA-N
MW320.43 g/mol
LogP3.98
Rot. Bonds7

About 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 70917091) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID70917091
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(C(C)C/C=C(\C)CC(C)C)=C(C)C1=O
InChIInChI=1S/C19H28O4/c1-11(2)10-12(3)8-9-13(4)15-14(5)16(20)18(22-6)19(23-7)17(15)21/h8,11,13H,9-10H2,1-7H3/b12-8+
InChIKeyXYULBIAOKDUWIN-XYOKQWHBSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.98
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'}

Analyze 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

Coenzyme Q1
CID 4462
Coenzyme Q2
CID 5280346
CoQ4
CID 5283545
Ubiquinone Q3
CID 6440937
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118734014
2-[(2E,6E,10E,14E,17E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,17,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 156016704
2,3-Dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 102527036
5-Heptyl-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 122183878
2-Methoxy-6-propylcyclohexa-2,5-diene-1,4-dione
CID 3084231
CID 9991775
CID 9991775
2,3-Dimethoxy-5-propylcyclohexa-2,5-diene-1,4-dione
CID 12451938
2-(3,7-Dimethylocta-2,6-dien-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 119058

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 70917091) is 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(C(C)C/C=C(\C)CC(C)C)=C(C)C1=O.
What is the InChIKey of 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XYULBIAOKDUWIN-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H28O4/c1-11(2)10-12(3)8-9-13(4)15-14(5)16(20)18(22-6)19(23-7)17(15)21/h8,11,13H,9-10H2,1-7H3/b12-8+.
What are the key properties of 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 320.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5,7-dimethyloct-4-en-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70917091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).