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

C27H36O2S — CID 85371560

IUPAC1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H36O2S/c1-21(14-17-26-24(4)11-8-19-27(26,5)6)9-7-10-22(2)18-20-30(28,29)25-15-12-23(3)13-16-25/h7,9-10,12-18H,8,11,19-20H2,1-6H3
InChIKeyFQCFITANYVMEGE-UHFFFAOYSA-N
MW424.65 g/mol
LogP7.30
Rot. Bonds7

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

1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene (PubChem CID 85371560) has the molecular formula C27H36O2S and a molecular weight of 424.65 g/mol. Its IUPAC name is 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene
PubChem CID85371560
Molecular FormulaC27H36O2S
Molecular Weight424.65 g/mol
Exact Mass424.24
IUPAC Name1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H36O2S/c1-21(14-17-26-24(4)11-8-19-27(26,5)6)9-7-10-22(2)18-20-30(28,29)25-15-12-23(3)13-16-25/h7,9-10,12-18H,8,11,19-20H2,1-6H3
InChIKeyFQCFITANYVMEGE-UHFFFAOYSA-N
XLogP7.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 4-methylbenzenesulfonate
CID 122605086
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
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
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(5E,7E,9E,11E)-6,10-dimethyl-12-(2,6,6-trimethylcyclohexen-1-yl)dodeca-5,7,9,11-tetraen-2-one
CID 11232654
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
2-aminoacetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 129051322
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene (CID 85371560) is 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene?
The InChIKey is FQCFITANYVMEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2S/c1-21(14-17-26-24(4)11-8-19-27(26,5)6)9-7-10-22(2)18-20-30(28,29)25-15-12-23(3)13-16-25/h7,9-10,12-18H,8,11,19-20H2,1-6H3.
What are the key properties of 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene?
1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene has a molecular weight of 424.65 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 85371560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).