[(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene

C29H44O5S — CID 11016617

IUPAC[(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene
SMILESCOC(/C=C(\C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)C/C(C)=C/C(OC)OC
InChIInChI=1S/C29H44O5S/c1-21(17-24(32-6)18-22(2)20-27(33-7)34-8)19-26(28-23(3)13-12-16-29(28,4)5)35(30,31)25-14-10-9-11-15-25/h9-11,14-15,17,20,24,26-27H,12-13,16,18-19H2,1-8H3/b21-17+,22-20+
InChIKeyVALIKTZZBWVYBX-VHEBTWEJSA-N
MW504.73 g/mol
LogP6.66
Rot. Bonds12

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

[(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene (PubChem CID 11016617) has the molecular formula C29H44O5S and a molecular weight of 504.73 g/mol. Its IUPAC name is [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene.

Molecular Properties

Compound Name[(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene
PubChem CID11016617
Molecular FormulaC29H44O5S
Molecular Weight504.73 g/mol
Exact Mass504.29
IUPAC Name[(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene
SMILESCOC(/C=C(\C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)C/C(C)=C/C(OC)OC
InChIInChI=1S/C29H44O5S/c1-21(17-24(32-6)18-22(2)20-27(33-7)34-8)19-26(28-23(3)13-12-16-29(28,4)5)35(30,31)25-14-10-9-11-15-25/h9-11,14-15,17,20,24,26-27H,12-13,16,18-19H2,1-8H3/b21-17+,22-20+
InChIKeyVALIKTZZBWVYBX-VHEBTWEJSA-N
XLogP6.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene?
The IUPAC name of [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene (CID 11016617) is [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene.
What is the SMILES notation for [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene?
The canonical SMILES for [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene is COC(/C=C(\C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)C/C(C)=C/C(OC)OC.
What is the InChIKey of [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene?
The InChIKey is VALIKTZZBWVYBX-VHEBTWEJSA-N. The full InChI is InChI=1S/C29H44O5S/c1-21(17-24(32-6)18-22(2)20-27(33-7)34-8)19-26(28-23(3)13-12-16-29(28,4)5)35(30,31)25-14-10-9-11-15-25/h9-11,14-15,17,20,24,26-27H,12-13,16,18-19H2,1-8H3/b21-17+,22-20+.
What are the key properties of [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene?
[(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene has a molecular weight of 504.73 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E)-5,9,9-trimethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-3,7-dienyl]sulfonylbenzene is sourced from PubChem (CID 11016617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).