[(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate

C22H36O3 — CID 44584713

IUPAC[(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate
SMILESCC(=O)O[C@@H](/C=C(\C)CCC=C(C)C)C/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C22H36O3/c1-17(2)9-7-11-19(4)15-22(25-21(6)24)16-20(5)12-8-10-18(3)13-14-23/h9,12-13,15,22-23H,7-8,10-11,14,16H2,1-6H3/b18-13+,19-15+,20-12+/t22-/m0/s1
InChIKeyLDGUVHWDRNJSCF-NOCSFPBJSA-N
MW348.53 g/mol
LogP5.67
Rot. Bonds11

About [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate

[(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate (PubChem CID 44584713) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate
PubChem CID44584713
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate
SMILESCC(=O)O[C@@H](/C=C(\C)CCC=C(C)C)C/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C22H36O3/c1-17(2)9-7-11-19(4)15-22(25-21(6)24)16-20(5)12-8-10-18(3)13-14-23/h9,12-13,15,22-23H,7-8,10-11,14,16H2,1-6H3/b18-13+,19-15+,20-12+/t22-/m0/s1
InChIKeyLDGUVHWDRNJSCF-NOCSFPBJSA-N
XLogP5.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
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 [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate?
The IUPAC name of [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate (CID 44584713) is [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate.
What is the SMILES notation for [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate?
The canonical SMILES for [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate is CC(=O)O[C@@H](/C=C(\C)CCC=C(C)C)C/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate?
The InChIKey is LDGUVHWDRNJSCF-NOCSFPBJSA-N. The full InChI is InChI=1S/C22H36O3/c1-17(2)9-7-11-19(4)15-22(25-21(6)24)16-20(5)12-8-10-18(3)13-14-23/h9,12-13,15,22-23H,7-8,10-11,14,16H2,1-6H3/b18-13+,19-15+,20-12+/t22-/m0/s1.
What are the key properties of [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate?
[(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8R,10E,14E)-16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] acetate is sourced from PubChem (CID 44584713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).