[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate

C28H40O4S — CID 67642806

IUPAC[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H40O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)20-21-32-28(29)26-16-18-27(19-17-26)33(6,30)31/h10,12,14,16-20H,7-9,11,13,15,21H2,1-6H3/b23-12+,24-14+,25-20+
InChIKeyQCMZGIBASIYSPC-NHLAYJJJSA-N
MW472.69 g/mol
LogP7.39
Rot. Bonds13

About [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate

[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate (PubChem CID 67642806) has the molecular formula C28H40O4S and a molecular weight of 472.69 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
PubChem CID67642806
Molecular FormulaC28H40O4S
Molecular Weight472.69 g/mol
Exact Mass472.26
IUPAC Name[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H40O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)20-21-32-28(29)26-16-18-27(19-17-26)33(6,30)31/h10,12,14,16-20H,7-9,11,13,15,21H2,1-6H3/b23-12+,24-14+,25-20+
InChIKeyQCMZGIBASIYSPC-NHLAYJJJSA-N
XLogP7.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate with MolForge

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Related Compounds

[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736860
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
CID 71372413
3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl 2-nitrobenzoate
CID 54105007
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate?
The IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate (CID 67642806) is [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate?
The InChIKey is QCMZGIBASIYSPC-NHLAYJJJSA-N. The full InChI is InChI=1S/C28H40O4S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)20-21-32-28(29)26-16-18-27(19-17-26)33(6,30)31/h10,12,14,16-20H,7-9,11,13,15,21H2,1-6H3/b23-12+,24-14+,25-20+.
What are the key properties of [(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate?
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate has a molecular weight of 472.69 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 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] 4-methylsulfonylbenzoate is sourced from PubChem (CID 67642806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).