[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate

C19H26O3 — CID 118720710

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C19H26O3/c1-15(2)6-5-7-16(3)12-13-22-19(20)14-17-8-10-18(21-4)11-9-17/h6,8-12H,5,7,13-14H2,1-4H3/b16-12+
InChIKeyCRQXDVJVYHHKFY-FOWTUZBSSA-N
MW302.41 g/mol
LogP4.47
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate (PubChem CID 118720710) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate
PubChem CID118720710
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C19H26O3/c1-15(2)6-5-7-16(3)12-13-22-19(20)14-17-8-10-18(21-4)11-9-17/h6,8-12H,5,7,13-14H2,1-4H3/b16-12+
InChIKeyCRQXDVJVYHHKFY-FOWTUZBSSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate (CID 118720710) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is CRQXDVJVYHHKFY-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H26O3/c1-15(2)6-5-7-16(3)12-13-22-19(20)14-17-8-10-18(21-4)11-9-17/h6,8-12H,5,7,13-14H2,1-4H3/b16-12+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 302.41 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 118720710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).