[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate

C17H22O3 — CID 11265797

IUPAC[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
SMILESC/C(=C\CO)CC/C=C(\C)COC(=O)c1ccccc1
InChIInChI=1S/C17H22O3/c1-14(11-12-18)7-6-8-15(2)13-20-17(19)16-9-4-3-5-10-16/h3-5,8-11,18H,6-7,12-13H2,1-2H3/b14-11+,15-8+
InChIKeyNOEPKOONZSOOBT-GGQZXFEVSA-N
MW274.36 g/mol
LogP3.51
Rot. Bonds7

About [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate

[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate (PubChem CID 11265797) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate.

Molecular Properties

Compound Name[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
PubChem CID11265797
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
SMILESC/C(=C\CO)CC/C=C(\C)COC(=O)c1ccccc1
InChIInChI=1S/C17H22O3/c1-14(11-12-18)7-6-8-15(2)13-20-17(19)16-9-4-3-5-10-16/h3-5,8-11,18H,6-7,12-13H2,1-2H3/b14-11+,15-8+
InChIKeyNOEPKOONZSOOBT-GGQZXFEVSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029
[(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
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
(2E,6E,10E)-3,7,11-trimethyl-12-phenyldodeca-2,6,10-trien-1-ol
CID 53310712
[(Z)-4-hydroxybut-2-en-2-yl] benzoate
CID 89246764
(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
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate?
The IUPAC name of [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate (CID 11265797) is [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate.
What is the SMILES notation for [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate?
The canonical SMILES for [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate is C/C(=C\CO)CC/C=C(\C)COC(=O)c1ccccc1.
What is the InChIKey of [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate?
The InChIKey is NOEPKOONZSOOBT-GGQZXFEVSA-N. The full InChI is InChI=1S/C17H22O3/c1-14(11-12-18)7-6-8-15(2)13-20-17(19)16-9-4-3-5-10-16/h3-5,8-11,18H,6-7,12-13H2,1-2H3/b14-11+,15-8+.
What are the key properties of [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate?
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate is sourced from PubChem (CID 11265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).