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

C30H44O4S — CID 88747803

IUPAC[(1E,3E,7E)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
SMILESCCOC(/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C30H44O4S/c1-8-33-29(34-9-2)22-24(4)21-27(35(31,32)26-15-11-10-12-16-26)20-23(3)17-18-28-25(5)14-13-19-30(28,6)7/h10-12,15-18,20,22,27,29H,8-9,13-14,19,21H2,1-7H3/b18-17+,23-20+,24-22+
InChIKeyDBTNUNHDULEIBL-MBHQVEJISA-N
MW500.75 g/mol
LogP7.59
Rot. Bonds12

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

[(1E,3E,7E)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene (PubChem CID 88747803) has the molecular formula C30H44O4S and a molecular weight of 500.75 g/mol. Its IUPAC name is [(1E,3E,7E)-9,9-diethoxy-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)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
PubChem CID88747803
Molecular FormulaC30H44O4S
Molecular Weight500.75 g/mol
Exact Mass500.30
IUPAC Name[(1E,3E,7E)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
SMILESCCOC(/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C30H44O4S/c1-8-33-29(34-9-2)22-24(4)21-27(35(31,32)26-15-11-10-12-16-26)20-23(3)17-18-28-25(5)14-13-19-30(28,6)7/h10-12,15-18,20,22,27,29H,8-9,13-14,19,21H2,1-7H3/b18-17+,23-20+,24-22+
InChIKeyDBTNUNHDULEIBL-MBHQVEJISA-N
XLogP7.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E,7E)-9,9-diethoxy-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)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene (CID 88747803) is [(1E,3E,7E)-9,9-diethoxy-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)-9,9-diethoxy-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)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene is CCOC(/C=C(\C)CC(/C=C(C)/C=C/C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)OCC.
What is the InChIKey of [(1E,3E,7E)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
The InChIKey is DBTNUNHDULEIBL-MBHQVEJISA-N. The full InChI is InChI=1S/C30H44O4S/c1-8-33-29(34-9-2)22-24(4)21-27(35(31,32)26-15-11-10-12-16-26)20-23(3)17-18-28-25(5)14-13-19-30(28,6)7/h10-12,15-18,20,22,27,29H,8-9,13-14,19,21H2,1-7H3/b18-17+,23-20+,24-22+.
What are the key properties of [(1E,3E,7E)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene?
[(1E,3E,7E)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene has a molecular weight of 500.75 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,7E)-9,9-diethoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene is sourced from PubChem (CID 88747803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).