[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate

C22H32O3S — CID 71736880

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32O3S/c1-18(2)8-6-9-19(3)10-7-11-20(4)16-17-25-26(23,24)22-14-12-21(5)13-15-22/h8,10,12-16H,6-7,9,11,17H2,1-5H3/b19-10+,20-16+
InChIKeyQLEUZVKNWYRWNB-QZAMUAOBSA-N
MW376.56 g/mol
LogP6.12
Rot. Bonds10

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate (PubChem CID 71736880) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
PubChem CID71736880
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32O3S/c1-18(2)8-6-9-19(3)10-7-11-20(4)16-17-25-26(23,24)22-14-12-21(5)13-15-22/h8,10,12-16H,6-7,9,11,17H2,1-5H3/b19-10+,20-16+
InChIKeyQLEUZVKNWYRWNB-QZAMUAOBSA-N
XLogP6.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
CID 71736876
5,9,13-trimethyltetradeca-4,8,12-trienyl 3-methylbenzenesulfonate
CID 57270588
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
CID 67642806
1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
CID 12748555
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
1-[(2E)-2,8-dimethylnona-2,7-dienyl]sulfonyl-4-methylbenzene
CID 10402911
methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate
CID 102308482
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
CID 11326547
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate (CID 71736880) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate?
The InChIKey is QLEUZVKNWYRWNB-QZAMUAOBSA-N. The full InChI is InChI=1S/C22H32O3S/c1-18(2)8-6-9-19(3)10-7-11-20(4)16-17-25-26(23,24)22-14-12-21(5)13-15-22/h8,10,12-16H,6-7,9,11,17H2,1-5H3/b19-10+,20-16+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate has a molecular weight of 376.56 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71736880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).