2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one

C24H30O4S — CID 11258499

IUPAC2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one
SMILESCC(C)=CCC/C(C)=C/CC(c1cc(=O)cc(C)o1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30O4S/c1-17(2)7-6-8-18(3)11-14-24(23-16-21(25)15-20(5)28-23)29(26,27)22-12-9-19(4)10-13-22/h7,9-13,15-16,24H,6,8,14H2,1-5H3/b18-11+
InChIKeyZEMSBOXDYJCSIU-WOJGMQOQSA-N
MW414.57 g/mol
LogP5.85
Rot. Bonds8

About 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one

2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one (PubChem CID 11258499) has the molecular formula C24H30O4S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one
PubChem CID11258499
Molecular FormulaC24H30O4S
Molecular Weight414.57 g/mol
Exact Mass414.19
IUPAC Name2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one
SMILESCC(C)=CCC/C(C)=C/CC(c1cc(=O)cc(C)o1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H30O4S/c1-17(2)7-6-8-18(3)11-14-24(23-16-21(25)15-20(5)28-23)29(26,27)22-12-9-19(4)10-13-22/h7,9-13,15-16,24H,6,8,14H2,1-5H3/b18-11+
InChIKeyZEMSBOXDYJCSIU-WOJGMQOQSA-N
XLogP5.85
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5E)-6,10-dimethylundeca-1,5,9-trien-3-yl]sulfonyl-4-methylbenzene
CID 12748555
4-methyl-2-[4-methyl-1-(4-methylphenyl)sulfonylpent-3-enyl]thiophene
CID 118238665
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
(4E)-2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 18416888
2-(4-methoxyphenyl)sulfonyl-5,9-dimethyldeca-4,8-dienoic acid
CID 73443899
trimethyl-[(5E,9E,13E,17E)-6,10,14,18,22-pentamethyl-8-(4-methylphenyl)sulfonyltricosa-5,9,13,17,21-pentaen-1-ynyl]silane
CID 10995646
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one
CID 134912179
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
[(2E,6E,10E,14E,18E)-1-bromo-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-12-yl]sulfonylbenzene;ethane
CID 144605858
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
methyl N-[[(2E)-3,7-dimethylocta-2,6-dienyl]-(4-methylphenyl)sulfonylamino]carbamate
CID 102308482

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one (CID 11258499) is 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one is CC(C)=CCC/C(C)=C/CC(c1cc(=O)cc(C)o1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one?
The InChIKey is ZEMSBOXDYJCSIU-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H30O4S/c1-17(2)7-6-8-18(3)11-14-24(23-16-21(25)15-20(5)28-23)29(26,27)22-12-9-19(4)10-13-22/h7,9-13,15-16,24H,6,8,14H2,1-5H3/b18-11+.
What are the key properties of 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one?
2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one has a molecular weight of 414.57 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethyl-1-(4-methylphenyl)sulfonylnona-3,7-dienyl]-6-methylpyran-4-one is sourced from PubChem (CID 11258499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).