1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene

C20H28O2S — CID 12748555

IUPAC1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
SMILESC=CC(C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H28O2S/c1-6-19(13-10-17(4)9-7-8-16(2)3)23(21,22)20-14-11-18(5)12-15-20/h6,8,10-12,14-15,19H,1,7,9,13H2,2-5H3/b17-10+
InChIKeyQHIOPAGBWSNDJJ-LICLKQGHSA-N
MW332.51 g/mol
LogP5.41
Rot. Bonds8

About 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene

1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene (PubChem CID 12748555) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
PubChem CID12748555
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
SMILESC=CC(C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H28O2S/c1-6-19(13-10-17(4)9-7-8-16(2)3)23(21,22)20-14-11-18(5)12-15-20/h6,8,10-12,14-15,19H,1,7,9,13H2,2-5H3/b17-10+
InChIKeyQHIOPAGBWSNDJJ-LICLKQGHSA-N
XLogP5.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one
CID 11258499
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
CID 10995646
(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 18416888
2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 73443899
[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
CID 54029570
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]sulfonylbenzene
CID 24813181
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
CID 144605858
methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate
CID 102308482
1-[(2S)-6,10-dimethylundeca-5,9-dien-2-yl]-4-methylbenzene
CID 162899146

Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene (CID 12748555) is 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene is C=CC(C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene?
The InChIKey is QHIOPAGBWSNDJJ-LICLKQGHSA-N. The full InChI is InChI=1S/C20H28O2S/c1-6-19(13-10-17(4)9-7-8-16(2)3)23(21,22)20-14-11-18(5)12-15-20/h6,8,10-12,14-15,19H,1,7,9,13H2,2-5H3/b17-10+.
What are the key properties of 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene?
1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene has a molecular weight of 332.51 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 12748555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).