9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal

C30H44O5S — CID 57263127

IUPAC9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
SMILESCCOCCOC(C(C)=CCCC(C)=CC=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H44O5S/c1-7-34-21-22-35-28(25(4)14-11-13-23(2)18-20-31)29(27-24(3)15-12-19-30(27,5)6)36(32,33)26-16-9-8-10-17-26/h8-10,14,16-18,20,28-29H,7,11-13,15,19,21-22H2,1-6H3
InChIKeyWHAFSZVJJWHPBB-UHFFFAOYSA-N
MW516.74 g/mol
LogP6.65
Rot. Bonds14

About 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal

9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal (PubChem CID 57263127) has the molecular formula C30H44O5S and a molecular weight of 516.74 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal.

Molecular Properties

Compound Name9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
PubChem CID57263127
Molecular FormulaC30H44O5S
Molecular Weight516.74 g/mol
Exact Mass516.29
IUPAC Name9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
SMILESCCOCCOC(C(C)=CCCC(C)=CC=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H44O5S/c1-7-34-21-22-35-28(25(4)14-11-13-23(2)18-20-31)29(27-24(3)15-12-19-30(27,5)6)36(32,33)26-16-9-8-10-17-26/h8-10,14,16-18,20,28-29H,7,11-13,15,19,21-22H2,1-6H3
InChIKeyWHAFSZVJJWHPBB-UHFFFAOYSA-N
XLogP6.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal?
The IUPAC name of 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal (CID 57263127) is 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal.
What is the SMILES notation for 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal?
The canonical SMILES for 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal is CCOCCOC(C(C)=CCCC(C)=CC=O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal?
The InChIKey is WHAFSZVJJWHPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5S/c1-7-34-21-22-35-28(25(4)14-11-13-23(2)18-20-31)29(27-24(3)15-12-19-30(27,5)6)36(32,33)26-16-9-8-10-17-26/h8-10,14,16-18,20,28-29H,7,11-13,15,19,21-22H2,1-6H3.
What are the key properties of 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal?
9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal has a molecular weight of 516.74 g/mol, XLogP of 6.65, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-8-(2-ethoxyethoxy)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal is sourced from PubChem (CID 57263127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).