[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate

C29H40O4S — CID 54229412

IUPAC[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
SMILESCC(=O)OCC=C(C)C=CC=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H40O4S/c1-21(17-19-33-25(5)30)10-8-11-23(3)20-27(28-24(4)12-9-18-29(28,6)7)34(31,32)26-15-13-22(2)14-16-26/h8,10-11,13-17,27H,9,12,18-20H2,1-7H3
InChIKeyQIEISIPKPQYVPI-UHFFFAOYSA-N
MW484.70 g/mol
LogP7.07
Rot. Bonds9

About [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate

[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate (PubChem CID 54229412) has the molecular formula C29H40O4S and a molecular weight of 484.70 g/mol. Its IUPAC name is [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
PubChem CID54229412
Molecular FormulaC29H40O4S
Molecular Weight484.70 g/mol
Exact Mass484.26
IUPAC Name[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate
SMILESCC(=O)OCC=C(C)C=CC=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H40O4S/c1-21(17-19-33-25(5)30)10-8-11-23(3)20-27(28-24(4)12-9-18-29(28,6)7)34(31,32)26-15-13-22(2)14-16-26/h8,10-11,13-17,27H,9,12,18-20H2,1-7H3
InChIKeyQIEISIPKPQYVPI-UHFFFAOYSA-N
XLogP7.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Ethyl 2-(4-phenylphenyl)sulfonylacetate
CID 13628775
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate
CID 46702583
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
2-(4-Tert-butylphenyl)sulfonylacetic acid
CID 275682
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
Ethyl 3-(4-tert-butylphenyl)sulfanylpropanoate
CID 43093183

Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate?
The IUPAC name of [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate (CID 54229412) is [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate.
What is the SMILES notation for [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate?
The canonical SMILES for [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate is CC(=O)OCC=C(C)C=CC=C(C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate?
The InChIKey is QIEISIPKPQYVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4S/c1-21(17-19-33-25(5)30)10-8-11-23(3)20-27(28-24(4)12-9-18-29(28,6)7)34(31,32)26-15-13-22(2)14-16-26/h8,10-11,13-17,27H,9,12,18-20H2,1-7H3.
What are the key properties of [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate?
[3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate has a molecular weight of 484.70 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate is sourced from PubChem (CID 54229412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).