(3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one

C21H30O2S — CID 11727716

IUPAC(3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one
SMILESCC(=O)/C(=C\CC(C)(C)CCC=C(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H30O2S/c1-16(2)8-7-14-21(5,6)15-13-20(18(4)22)24(23)19-11-9-17(3)10-12-19/h8-13H,7,14-15H2,1-6H3/b20-13+/t24-/m0/s1
InChIKeyAUMSCKFCJBQQDA-RPISRQAYSA-N
MW346.54 g/mol
LogP5.74
Rot. Bonds8

About (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one

(3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one (PubChem CID 11727716) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one.

Molecular Properties

Compound Name(3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one
PubChem CID11727716
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name(3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one
SMILESCC(=O)/C(=C\CC(C)(C)CCC=C(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H30O2S/c1-16(2)8-7-14-21(5,6)15-13-20(18(4)22)24(23)19-11-9-17(3)10-12-19/h8-13H,7,14-15H2,1-6H3/b20-13+/t24-/m0/s1
InChIKeyAUMSCKFCJBQQDA-RPISRQAYSA-N
XLogP5.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5,5,9-trimethyl-2-[(S)-(4-methylphenyl)sulfinyl]deca-2,8-dienenitrile
CID 11023987
(2S)-6-methyl-2-(4-methylphenyl)hept-5-en-2-ol
CID 46845040
3,3,7-trimethyl-N-[4-(3,3,7-trimethyloct-6-enylideneamino)phenyl]oct-6-en-1-imine
CID 10047075
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
(3S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-one
CID 11021773
(E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one
CID 102040409
(3R)-7-methyl-3-(4-methylphenyl)oct-6-en-3-ol
CID 102294157
4,4,8-trimethylnon-7-enal
CID 121006941
1-methyl-4-[(2S)-6-methyl-2-prop-2-enoxyhept-5-en-2-yl]benzene
CID 46844454
(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
CID 124655675
1-(2,2-dimethylpropylsulfinyl)-4-methylbenzene
CID 86203544

Frequently Asked Questions

What is the IUPAC name of (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one?
The IUPAC name of (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one (CID 11727716) is (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one.
What is the SMILES notation for (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one?
The canonical SMILES for (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one is CC(=O)/C(=C\CC(C)(C)CCC=C(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one?
The InChIKey is AUMSCKFCJBQQDA-RPISRQAYSA-N. The full InChI is InChI=1S/C21H30O2S/c1-16(2)8-7-14-21(5,6)15-13-20(18(4)22)24(23)19-11-9-17(3)10-12-19/h8-13H,7,14-15H2,1-6H3/b20-13+/t24-/m0/s1.
What are the key properties of (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one?
(3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one has a molecular weight of 346.54 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6,6,10-trimethyl-3-[(S)-(4-methylphenyl)sulfinyl]undeca-3,9-dien-2-one is sourced from PubChem (CID 11727716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).