[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate

C21H36O3S — CID 71736876

IUPAC[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COS(C)(=O)=O
InChIInChI=1S/C21H36O3S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-25(6,22)23/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3/b19-12+,20-14+,21-16+
InChIKeyQSGPOKKRYAUEDY-RFRQLJORSA-N
MW368.58 g/mol
LogP6.11
Rot. Bonds12

About [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate

[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate (PubChem CID 71736876) has the molecular formula C21H36O3S and a molecular weight of 368.58 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
PubChem CID71736876
Molecular FormulaC21H36O3S
Molecular Weight368.58 g/mol
Exact Mass368.24
IUPAC Name[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COS(C)(=O)=O
InChIInChI=1S/C21H36O3S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-25(6,22)23/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3/b19-12+,20-14+,21-16+
InChIKeyQSGPOKKRYAUEDY-RFRQLJORSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.58
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate with MolForge

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Related Compounds

[(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate
CID 10634187
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
[(2E)-3,7-dimethylocta-2,6-dienyl] dihydrogen phosphate;3,7,11-trimethyldodeca-2,6,10-trienyl dihydrogen phosphate
CID 174760400
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
CID 11388871
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] dihydrogen phosphate
CID 10357552
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] phosphate
CID 25245635
[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 146014787
disodium;[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] phosphate
CID 11791843
bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]phosphoryl bis[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl] phosphate
CID 118025714

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate?
The IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate (CID 71736876) is [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate?
The canonical SMILES for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COS(C)(=O)=O.
What is the InChIKey of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate?
The InChIKey is QSGPOKKRYAUEDY-RFRQLJORSA-N. The full InChI is InChI=1S/C21H36O3S/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-25(6,22)23/h10,12,14,16H,7-9,11,13,15,17H2,1-6H3/b19-12+,20-14+,21-16+.
What are the key properties of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate?
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate has a molecular weight of 368.58 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate is sourced from PubChem (CID 71736876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).