(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate

C22H36O3S — CID 11326547

IUPAC(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
SMILES[2H]C([2H])(CC(C)CCCC(C)CCC=C(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H36O3S/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/h8,12-15,19-20H,6-7,9-11,16-17H2,1-5H3/i17D2
InChIKeyUFUZLPPSCIHKLG-FBCWWBABSA-N
MW382.61 g/mol
LogP6.28
Rot. Bonds12

About (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate

(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate (PubChem CID 11326547) has the molecular formula C22H36O3S and a molecular weight of 382.61 g/mol. Its IUPAC name is (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
PubChem CID11326547
Molecular FormulaC22H36O3S
Molecular Weight382.61 g/mol
Exact Mass382.25
IUPAC Name(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
SMILES[2H]C([2H])(CC(C)CCCC(C)CCC=C(C)C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H36O3S/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/h8,12-15,19-20H,6-7,9-11,16-17H2,1-5H3/i17D2
InChIKeyUFUZLPPSCIHKLG-FBCWWBABSA-N
XLogP6.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 56.28
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 (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate with MolForge

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Related Compounds

6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
CID 11279388
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
CID 71750615
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294

Frequently Asked Questions

What is the IUPAC name of (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate?
The IUPAC name of (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate (CID 11326547) is (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate is [2H]C([2H])(CC(C)CCCC(C)CCC=C(C)C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate?
The InChIKey is UFUZLPPSCIHKLG-FBCWWBABSA-N. The full InChI is InChI=1S/C22H36O3S/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/h8,12-15,19-20H,6-7,9-11,16-17H2,1-5H3/i17D2.
What are the key properties of (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate?
(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate has a molecular weight of 382.61 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11326547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).