3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide

C20H32O2S — CID 164597144

IUPAC3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CCS(=O)(=O)C1
InChIInChI=1S/C20H32O2S/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-23(21,22)16-20/h8,10,12,14H,5-7,9,11,13,15-16H2,1-4H3/b18-10+,19-12+
InChIKeyCJELZWSWFHUCSD-UBIAKTOFSA-N
MW336.54 g/mol
LogP5.54
Rot. Bonds9

About 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide

3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 164597144) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
PubChem CID164597144
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CCS(=O)(=O)C1
InChIInChI=1S/C20H32O2S/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-23(21,22)16-20/h8,10,12,14H,5-7,9,11,13,15-16H2,1-4H3/b18-10+,19-12+
InChIKeyCJELZWSWFHUCSD-UBIAKTOFSA-N
XLogP5.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-methylcyclohexene
CID 169000974
methyl 3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 161325290
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
1,5-bis(4,8-dimethylnona-3,7-dienyl)-5-ethenylcyclohexene
CID 76580476
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
(6E)-2,6-dimethyl-10-methylidenedodeca-2,6-diene;3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carbaldehyde
CID 162436720
lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide
CID 10333557
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide (CID 164597144) is 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is CJELZWSWFHUCSD-UBIAKTOFSA-N. The full InChI is InChI=1S/C20H32O2S/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-23(21,22)16-20/h8,10,12,14H,5-7,9,11,13,15-16H2,1-4H3/b18-10+,19-12+.
What are the key properties of 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide?
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 336.54 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 164597144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).