[(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate

C24H34O4S — CID 10180324

IUPAC[(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34O4S/c1-17-9-11-21(12-10-17)29(26,27)22(16-18(2)13-15-28-20(4)25)23-19(3)8-7-14-24(23,5)6/h9-13,22H,7-8,14-16H2,1-6H3/b18-13+
InChIKeyAOSSTKQHEUYDPA-QGOAFFKASA-N
MW418.60 g/mol
LogP5.56
Rot. Bonds7

About [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate

[(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate (PubChem CID 10180324) has the molecular formula C24H34O4S and a molecular weight of 418.60 g/mol. Its IUPAC name is [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate
PubChem CID10180324
Molecular FormulaC24H34O4S
Molecular Weight418.60 g/mol
Exact Mass418.22
IUPAC Name[(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34O4S/c1-17-9-11-21(12-10-17)29(26,27)22(16-18(2)13-15-28-20(4)25)23-19(3)8-7-14-24(23,5)6/h9-13,22H,7-8,14-16H2,1-6H3/b18-13+
InChIKeyAOSSTKQHEUYDPA-QGOAFFKASA-N
XLogP5.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate?
The IUPAC name of [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate (CID 10180324) is [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate.
What is the SMILES notation for [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate?
The canonical SMILES for [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate?
The InChIKey is AOSSTKQHEUYDPA-QGOAFFKASA-N. The full InChI is InChI=1S/C24H34O4S/c1-17-9-11-21(12-10-17)29(26,27)22(16-18(2)13-15-28-20(4)25)23-19(3)8-7-14-24(23,5)6/h9-13,22H,7-8,14-16H2,1-6H3/b18-13+.
What are the key properties of [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate?
[(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate has a molecular weight of 418.60 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-5-(4-methylphenyl)sulfonyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl] acetate is sourced from PubChem (CID 10180324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).