2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene

C20H30O — CID 13305630

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene
SMILESCC(C)=CCC/C(C)=C/COc1cc(C(C)C)ccc1C
InChIInChI=1S/C20H30O/c1-15(2)8-7-9-17(5)12-13-21-20-14-19(16(3)4)11-10-18(20)6/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+
InChIKeyYBRDREFOFBZDGG-SFQUDFHCSA-N
MW286.46 g/mol
LogP6.19
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene

2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene (PubChem CID 13305630) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene
PubChem CID13305630
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene
SMILESCC(C)=CCC/C(C)=C/COc1cc(C(C)C)ccc1C
InChIInChI=1S/C20H30O/c1-15(2)8-7-9-17(5)12-13-21-20-14-19(16(3)4)11-10-18(20)6/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+
InChIKeyYBRDREFOFBZDGG-SFQUDFHCSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene 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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene (CID 13305630) is 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene is CC(C)=CCC/C(C)=C/COc1cc(C(C)C)ccc1C.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene?
The InChIKey is YBRDREFOFBZDGG-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H30O/c1-15(2)8-7-9-17(5)12-13-21-20-14-19(16(3)4)11-10-18(20)6/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene?
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene has a molecular weight of 286.46 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 13305630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).