(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate

C20H29O4S- — CID 58019199

IUPAC(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate
SMILESC/C(C=O)=C\CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)C=O)S(=O)[O-]
InChIInChI=1S/C20H30O4S/c1-16(7-5-9-18(3)14-21)11-12-20(25(23)24)13-17(2)8-6-10-19(4)15-22/h9-11,13-15,20H,5-8,12H2,1-4H3,(H,23,24)/p-1/b16-11+,17-13+,18-9+,19-10+
InChIKeyQGUXHVQBQUSCCO-JORMXOPISA-M
MW365.52 g/mol
LogP4.37
Rot. Bonds12

About (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate

(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate (PubChem CID 58019199) has the molecular formula C20H29O4S- and a molecular weight of 365.52 g/mol. Its IUPAC name is (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate.

Molecular Properties

Compound Name(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate
PubChem CID58019199
Molecular FormulaC20H29O4S-
Molecular Weight365.52 g/mol
Exact Mass365.18
IUPAC Name(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate
SMILESC/C(C=O)=C\CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)C=O)S(=O)[O-]
InChIInChI=1S/C20H30O4S/c1-16(7-5-9-18(3)14-21)11-12-20(25(23)24)13-17(2)8-6-10-19(4)15-22/h9-11,13-15,20H,5-8,12H2,1-4H3,(H,23,24)/p-1/b16-11+,17-13+,18-9+,19-10+
InChIKeyQGUXHVQBQUSCCO-JORMXOPISA-M
XLogP4.37
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate
CID 58019197
(2E,6E)-2,6-dimethylocta-2,6-dienal
CID 19035325
(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienal
CID 87827115
2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial
CID 142689055
2,6,10-trimethyldodeca-2,6,11-trienal
CID 57254613
(2Z,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
CID 118976608
argon;azane;(4E,8E,12E,16E)-3,18-dihydroxy-4,8,13,17-tetramethyl-2,19-bis(2,6,6-trimethylcyclohexen-1-yl)icosa-4,8,12,16-tetraene-10-sulfinate;2-ethyl-1,3,3-trimethylcyclohexene;(4E,8E,12E,16E)-3,4,8,13,17,18-hexamethyl-2,19-bis(2,6,6-trimethylcyclohexen-1-yl)icosa-4,8,12,16-tetraene-10-sulfinate;phosphane;(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;hydrate
CID 157364021
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
8-bromo-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 54461369
(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
CID 11747343
1-[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]azepane
CID 154452544

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate?
The IUPAC name of (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate (CID 58019199) is (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate.
What is the SMILES notation for (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate?
The canonical SMILES for (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate is C/C(C=O)=C\CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)C=O)S(=O)[O-].
What is the InChIKey of (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate?
The InChIKey is QGUXHVQBQUSCCO-JORMXOPISA-M. The full InChI is InChI=1S/C20H30O4S/c1-16(7-5-9-18(3)14-21)11-12-20(25(23)24)13-17(2)8-6-10-19(4)15-22/h9-11,13-15,20H,5-8,12H2,1-4H3,(H,23,24)/p-1/b16-11+,17-13+,18-9+,19-10+.
What are the key properties of (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate?
(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate has a molecular weight of 365.52 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate is sourced from PubChem (CID 58019199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).