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

C19H26O2 — CID 118720708

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C19H26O2/c1-15(2)6-5-7-16(3)12-13-21-19(20)14-18-10-8-17(4)9-11-18/h6,8-12H,5,7,13-14H2,1-4H3/b16-12+
InChIKeyCYGGBSVPWVXMKS-FOWTUZBSSA-N
MW286.41 g/mol
LogP4.77
Rot. Bonds7

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

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate (PubChem CID 118720708) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate
PubChem CID118720708
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C19H26O2/c1-15(2)6-5-7-16(3)12-13-21-19(20)14-18-10-8-17(4)9-11-18/h6,8-12H,5,7,13-14H2,1-4H3/b16-12+
InChIKeyCYGGBSVPWVXMKS-FOWTUZBSSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl)acetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate (CID 118720708) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate is CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(C)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate?
The InChIKey is CYGGBSVPWVXMKS-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H26O2/c1-15(2)6-5-7-16(3)12-13-21-19(20)14-18-10-8-17(4)9-11-18/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-methylphenyl)acetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate has a molecular weight of 286.41 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 118720708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).