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

C26H34O2S — CID 19839158

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonylbenzene
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CS(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C26H34O2S/c1-21(16-17-25-23(3)13-10-19-26(25,4)5)11-9-12-22(2)18-20-29(27,28)24-14-7-6-8-15-24/h6-9,11-12,14-18H,10,13,19-20H2,1-5H3/b12-9+,17-16+,21-11+,22-18+
InChIKeyIBYQBGHBUUQJIV-XTDDRVAVSA-N
MW410.62 g/mol
LogP6.99
Rot. Bonds7

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

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonylbenzene (PubChem CID 19839158) has the molecular formula C26H34O2S and a molecular weight of 410.62 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]sulfonylbenzene.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonylbenzene
PubChem CID19839158
Molecular FormulaC26H34O2S
Molecular Weight410.62 g/mol
Exact Mass410.23
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonylbenzene
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CS(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C26H34O2S/c1-21(16-17-25-23(3)13-10-19-26(25,4)5)11-9-12-22(2)18-20-29(27,28)24-14-7-6-8-15-24/h6-9,11-12,14-18H,10,13,19-20H2,1-5H3/b12-9+,17-16+,21-11+,22-18+
InChIKeyIBYQBGHBUUQJIV-XTDDRVAVSA-N
XLogP6.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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]sulfonylbenzene?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonylbenzene (CID 19839158) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonylbenzene.
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]sulfonylbenzene?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonylbenzene is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CS(=O)(=O)c2ccccc2)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]sulfonylbenzene?
The InChIKey is IBYQBGHBUUQJIV-XTDDRVAVSA-N. The full InChI is InChI=1S/C26H34O2S/c1-21(16-17-25-23(3)13-10-19-26(25,4)5)11-9-12-22(2)18-20-29(27,28)24-14-7-6-8-15-24/h6-9,11-12,14-18H,10,13,19-20H2,1-5H3/b12-9+,17-16+,21-11+,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]sulfonylbenzene?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]sulfonylbenzene has a molecular weight of 410.62 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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]sulfonylbenzene is sourced from PubChem (CID 19839158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).