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

C20H33O4S- — CID 58019197

IUPAC(2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate
SMILESC/C(=C\CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)CO)S(=O)[O-])CO
InChIInChI=1S/C20H34O4S/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/h9-11,13,20-22H,5-8,12,14-15H2,1-4H3,(H,23,24)/p-1/b16-11+,17-13+,18-9+,19-10+
InChIKeyMHANXUZQLNUTFM-JORMXOPISA-M
MW369.55 g/mol
LogP3.95
Rot. Bonds12

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

(2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate (PubChem CID 58019197) has the molecular formula C20H33O4S- and a molecular weight of 369.55 g/mol. Its IUPAC name is (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate.

Molecular Properties

Compound Name(2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate
PubChem CID58019197
Molecular FormulaC20H33O4S-
Molecular Weight369.55 g/mol
Exact Mass369.21
IUPAC Name(2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate
SMILESC/C(=C\CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)CO)S(=O)[O-])CO
InChIInChI=1S/C20H34O4S/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/h9-11,13,20-22H,5-8,12,14-15H2,1-4H3,(H,23,24)/p-1/b16-11+,17-13+,18-9+,19-10+
InChIKeyMHANXUZQLNUTFM-JORMXOPISA-M
XLogP3.95
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10E,14E)-2,6,11,15-tetramethyl-1,16-dioxohexadeca-2,6,10,14-tetraene-8-sulfinate
CID 58019199
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CID 88794076
5,9,13-trimethyl-2-(2,6,10-trimethylundeca-1,5,9-trienyl)tetradeca-4,8,12-trienoic acid
CID 54509422
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
(2E,6E)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
CID 57418031
(6Z,10Z,14Z,18Z)-2,23-bis(hydroxymethyl)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene-1,24-diol
CID 25112523
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
8-bromo-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 54461369
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
1-[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]azepane
CID 154452544
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate?
The IUPAC name of (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate (CID 58019197) is (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate.
What is the SMILES notation for (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate?
The canonical SMILES for (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate is C/C(=C\CC/C(C)=C/CC(/C=C(\C)CC/C=C(\C)CO)S(=O)[O-])CO.
What is the InChIKey of (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate?
The InChIKey is MHANXUZQLNUTFM-JORMXOPISA-M. The full InChI is InChI=1S/C20H34O4S/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/h9-11,13,20-22H,5-8,12,14-15H2,1-4H3,(H,23,24)/p-1/b16-11+,17-13+,18-9+,19-10+.
What are the key properties of (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate?
(2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate has a molecular weight of 369.55 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-1,16-dihydroxy-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene-8-sulfinate is sourced from PubChem (CID 58019197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).