(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene

C10H17O3SSe- — CID 59008376

IUPAC(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene
SMILESCC(C)=CCC/C(C)=C/C[Se]S(=O)(=O)[O-]
InChIInChI=1S/C10H18O3SSe/c1-9(2)5-4-6-10(3)7-8-15-14(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,11,12,13)/p-1/b10-7+
InChIKeyPSVWNIOPIOBVAQ-JXMROGBWSA-M
MW296.27 g/mol
LogP2.26
Rot. Bonds6

About (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene

(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene (PubChem CID 59008376) has the molecular formula C10H17O3SSe- and a molecular weight of 296.27 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene
PubChem CID59008376
Molecular FormulaC10H17O3SSe-
Molecular Weight296.27 g/mol
Exact Mass297.01
IUPAC Name(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene
SMILESCC(C)=CCC/C(C)=C/C[Se]S(=O)(=O)[O-]
InChIInChI=1S/C10H18O3SSe/c1-9(2)5-4-6-10(3)7-8-15-14(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,11,12,13)/p-1/b10-7+
InChIKeyPSVWNIOPIOBVAQ-JXMROGBWSA-M
XLogP2.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(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
(2E,6Z)-1-chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 10752589
(2E,6E,10E,14E,18E,22E,26E,30E,34E)-1-chloro-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaene
CID 13174780
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908
(6E)-9-chloro-2,6-dimethylnona-2,6-diene
CID 101240427
(10E)-13-chloro-2,6,10-trimethyltrideca-2,6,10-triene
CID 118038499
sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
CID 140603450
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene?
The IUPAC name of (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene (CID 59008376) is (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene.
What is the SMILES notation for (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene?
The canonical SMILES for (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene is CC(C)=CCC/C(C)=C/C[Se]S(=O)(=O)[O-].
What is the InChIKey of (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene?
The InChIKey is PSVWNIOPIOBVAQ-JXMROGBWSA-M. The full InChI is InChI=1S/C10H18O3SSe/c1-9(2)5-4-6-10(3)7-8-15-14(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,11,12,13)/p-1/b10-7+.
What are the key properties of (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene?
(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene has a molecular weight of 296.27 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene is sourced from PubChem (CID 59008376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).