[(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene

C36H52O3S — CID 134887181

IUPAC[(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
SMILESCC(C)=CCC/C(C)=C/COC/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H52O3S/c1-28(2)14-12-15-29(3)21-24-39-25-22-31(5)27-34(40(37,38)33-17-10-9-11-18-33)26-30(4)19-20-35-32(6)16-13-23-36(35,7)8/h9-11,14,17-22,26,34H,12-13,15-16,23-25,27H2,1-8H3/b20-19+,29-21+,30-26+,31-22+
InChIKeyAZWALOGRMXNMRK-HTYWWQSJSA-N
MW564.88 g/mol
LogP9.90
Rot. Bonds14

About [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene

[(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene (PubChem CID 134887181) has the molecular formula C36H52O3S and a molecular weight of 564.88 g/mol. Its IUPAC name is [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
PubChem CID134887181
Molecular FormulaC36H52O3S
Molecular Weight564.88 g/mol
Exact Mass564.36
IUPAC Name[(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
SMILESCC(C)=CCC/C(C)=C/COC/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H52O3S/c1-28(2)14-12-15-29(3)21-24-39-25-22-31(5)27-34(40(37,38)33-17-10-9-11-18-33)26-30(4)19-20-35-32(6)16-13-23-36(35,7)8/h9-11,14,17-22,26,34H,12-13,15-16,23-25,27H2,1-8H3/b20-19+,29-21+,30-26+,31-22+
InChIKeyAZWALOGRMXNMRK-HTYWWQSJSA-N
XLogP9.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.88
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6,6-Trimethylcyclohex-1-enylmethanesulfonyl)benzene
CID 586248
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene
CID 13146840
1-Methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene
CID 13249890
1-[2-(2-Cyclohexylideneethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13249891
1-[2-Cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene
CID 13249892
1-[2-Cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene
CID 13249893
1-[2-(3-Ethylpent-2-enoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842669
1-Methyl-4-[3-methyl-2-(4-methyl-3-propan-2-ylpent-2-enoxy)but-2-enyl]sulfonylbenzene
CID 13842670
1-[3-Ethyl-2-(3-methylbut-2-enoxy)pent-2-enyl]sulfonyl-4-methylbenzene
CID 13842676
1-[3-Ethyl-2-(3-ethylpent-2-enoxy)pent-2-enyl]sulfonyl-4-methylbenzene
CID 13842677
1-(2-Cyclohexylidene-2-prop-2-enoxyethyl)sulfonyl-4-methylbenzene
CID 13842679

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
The IUPAC name of [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene (CID 134887181) is [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene.
What is the SMILES notation for [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
The canonical SMILES for [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene is CC(C)=CCC/C(C)=C/COC/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
The InChIKey is AZWALOGRMXNMRK-HTYWWQSJSA-N. The full InChI is InChI=1S/C36H52O3S/c1-28(2)14-12-15-29(3)21-24-39-25-22-31(5)27-34(40(37,38)33-17-10-9-11-18-33)26-30(4)19-20-35-32(6)16-13-23-36(35,7)8/h9-11,14,17-22,26,34H,12-13,15-16,23-25,27H2,1-8H3/b20-19+,29-21+,30-26+,31-22+.
What are the key properties of [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
[(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene has a molecular weight of 564.88 g/mol, XLogP of 9.90, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,7E)-9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene is sourced from PubChem (CID 134887181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).