[(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene

C34H53BrO2S — CID 156722658

IUPAC[(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene
SMILESC/C(=C\CBr)CC/C=C(\C)C(C)(C)C(/C=C(\C)CC/C=C(\C)C(C)(C)C)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H53BrO2S/c1-27(23-24-35)16-13-19-30(4)34(8,9)31(26-28(2)17-14-18-29(3)33(5,6)7)20-15-25-38(36,37)32-21-11-10-12-22-32/h10-12,18-19,21-23,26,31H,13-17,20,24-25H2,1-9H3/b27-23+,28-26+,29-18+,30-19+
InChIKeyKFFOQYJYWQAJII-BZJXYLBVSA-N
MW605.77 g/mol
LogP10.67
Rot. Bonds15

About [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene

[(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene (PubChem CID 156722658) has the molecular formula C34H53BrO2S and a molecular weight of 605.77 g/mol. Its IUPAC name is [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene
PubChem CID156722658
Molecular FormulaC34H53BrO2S
Molecular Weight605.77 g/mol
Exact Mass604.29
IUPAC Name[(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene
SMILESC/C(=C\CBr)CC/C=C(\C)C(C)(C)C(/C=C(\C)CC/C=C(\C)C(C)(C)C)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H53BrO2S/c1-27(23-24-35)16-13-19-30(4)34(8,9)31(26-28(2)17-14-18-29(3)33(5,6)7)20-15-25-38(36,37)32-21-11-10-12-22-32/h10-12,18-19,21-23,26,31H,13-17,20,24-25H2,1-9H3/b27-23+,28-26+,29-18+,30-19+
InChIKeyKFFOQYJYWQAJII-BZJXYLBVSA-N
XLogP10.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene?
The IUPAC name of [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene (CID 156722658) is [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene.
What is the SMILES notation for [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene?
The canonical SMILES for [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene is C/C(=C\CBr)CC/C=C(\C)C(C)(C)C(/C=C(\C)CC/C=C(\C)C(C)(C)C)CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene?
The InChIKey is KFFOQYJYWQAJII-BZJXYLBVSA-N. The full InChI is InChI=1S/C34H53BrO2S/c1-27(23-24-35)16-13-19-30(4)34(8,9)31(26-28(2)17-14-18-29(3)33(5,6)7)20-15-25-38(36,37)32-21-11-10-12-22-32/h10-12,18-19,21-23,26,31H,13-17,20,24-25H2,1-9H3/b27-23+,28-26+,29-18+,30-19+.
What are the key properties of [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene?
[(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene has a molecular weight of 605.77 g/mol, XLogP of 10.67, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-4-[(3E,7E)-9-bromo-2,3,7-trimethylnona-3,7-dien-2-yl]-6,10,11,11-tetramethyldodeca-5,9-dienyl]sulfonylbenzene is sourced from PubChem (CID 156722658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).