[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate

C27H36O3S — CID 122605086

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COS(=O)(=O)c2ccc(C)cc2)C(C)(C)CCC1
InChIInChI=1S/C27H36O3S/c1-21(14-17-26-24(4)11-8-19-27(26,5)6)9-7-10-22(2)18-20-30-31(28,29)25-15-12-23(3)13-16-25/h7,9-10,12-18H,8,11,19-20H2,1-6H3/b10-7+,17-14+,21-9+,22-18+
InChIKeyZJZLJAAPFQYXHH-JDPLCJFASA-N
MW440.65 g/mol
LogP7.23
Rot. Bonds8

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate (PubChem CID 122605086) has the molecular formula C27H36O3S and a molecular weight of 440.65 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate
PubChem CID122605086
Molecular FormulaC27H36O3S
Molecular Weight440.65 g/mol
Exact Mass440.24
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COS(=O)(=O)c2ccc(C)cc2)C(C)(C)CCC1
InChIInChI=1S/C27H36O3S/c1-21(14-17-26-24(4)11-8-19-27(26,5)6)9-7-10-22(2)18-20-30-31(28,29)25-15-12-23(3)13-16-25/h7,9-10,12-18H,8,11,19-20H2,1-6H3/b10-7+,17-14+,21-9+,22-18+
InChIKeyZJZLJAAPFQYXHH-JDPLCJFASA-N
XLogP7.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene
CID 85371560
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 123878594
(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
4-[(4Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4-dioxobutanoic acid
CID 87233906
2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54011976
bis([(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium);sulfate
CID 154706675
4-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-4-oxobutanoic acid
CID 23288992

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate (CID 122605086) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COS(=O)(=O)c2ccc(C)cc2)C(C)(C)CCC1.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate?
The InChIKey is ZJZLJAAPFQYXHH-JDPLCJFASA-N. The full InChI is InChI=1S/C27H36O3S/c1-21(14-17-26-24(4)11-8-19-27(26,5)6)9-7-10-22(2)18-20-30-31(28,29)25-15-12-23(3)13-16-25/h7,9-10,12-18H,8,11,19-20H2,1-6H3/b10-7+,17-14+,21-9+,22-18+.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate has a molecular weight of 440.65 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 122605086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).