[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate

C20H26O3 — CID 57418029

IUPAC[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)COC(=O)c1ccccc1
InChIInChI=1S/C20H26O3/c1-16(10-8-12-18(3)21)9-7-11-17(2)15-23-20(22)19-13-5-4-6-14-19/h4-6,10-11,13-14H,7-9,12,15H2,1-3H3/b16-10+,17-11+
InChIKeyAHCRIYLDRFPMFP-OTYYAQKOSA-N
MW314.42 g/mol
LogP4.89
Rot. Bonds9

About [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate

[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate (PubChem CID 57418029) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate.

Molecular Properties

Compound Name[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
PubChem CID57418029
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)COC(=O)c1ccccc1
InChIInChI=1S/C20H26O3/c1-16(10-8-12-18(3)21)9-7-11-17(2)15-23-20(22)19-13-5-4-6-14-19/h4-6,10-11,13-14H,7-9,12,15H2,1-3H3/b16-10+,17-11+
InChIKeyAHCRIYLDRFPMFP-OTYYAQKOSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
2-methylpent-2-enyl benzoate
CID 67081704
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
CID 135032657
3-oxobutyl benzoate
CID 10899468
(5E,9E)-11-methoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 88828035
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
[[(2E,6E)-8-(3-benzoylbenzoyl)oxy-3,7-dimethylocta-2,6-dienoxy]-oxidophosphoryl] phosphate;tris(tetrabutylazanium)
CID 10701591
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate?
The IUPAC name of [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate (CID 57418029) is [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate.
What is the SMILES notation for [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate?
The canonical SMILES for [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate is CC(=O)CC/C=C(\C)CC/C=C(\C)COC(=O)c1ccccc1.
What is the InChIKey of [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate?
The InChIKey is AHCRIYLDRFPMFP-OTYYAQKOSA-N. The full InChI is InChI=1S/C20H26O3/c1-16(10-8-12-18(3)21)9-7-11-17(2)15-23-20(22)19-13-5-4-6-14-19/h4-6,10-11,13-14H,7-9,12,15H2,1-3H3/b16-10+,17-11+.
What are the key properties of [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate?
[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate has a molecular weight of 314.42 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate is sourced from PubChem (CID 57418029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).