(4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid

C34H60O4Si2 — CID 139252515

IUPAC(4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid
SMILESCC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H60O4Si2/c1-12-13-14-15-16-20-25-30(37-39(8,9)33(2,3)4)26-21-17-18-22-27-31(28-23-19-24-29-32(35)36)38-40(10,11)34(5,6)7/h13-14,16-23,26-27,30-31H,12,15,24-25,28-29H2,1-11H3,(H,35,36)/b14-13-,18-17+,20-16-,23-19-,26-21-,27-22+/t30-,31+/m0/s1
InChIKeyKCARMTLCKAJLTP-WPWVCUBESA-N
MW589.02 g/mol
LogP10.55
Rot. Bonds18

About (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid

(4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid (PubChem CID 139252515) has the molecular formula C34H60O4Si2 and a molecular weight of 589.02 g/mol. Its IUPAC name is (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid.

Molecular Properties

Compound Name(4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid
PubChem CID139252515
Molecular FormulaC34H60O4Si2
Molecular Weight589.02 g/mol
Exact Mass588.40
IUPAC Name(4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid
SMILESCC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H60O4Si2/c1-12-13-14-15-16-20-25-30(37-39(8,9)33(2,3)4)26-21-17-18-22-27-31(28-23-19-24-29-32(35)36)38-40(10,11)34(5,6)7/h13-14,16-23,26-27,30-31H,12,15,24-25,28-29H2,1-11H3,(H,35,36)/b14-13-,18-17+,20-16-,23-19-,26-21-,27-22+/t30-,31+/m0/s1
InChIKeyKCARMTLCKAJLTP-WPWVCUBESA-N
XLogP10.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 510.55
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

Analyze (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid with MolForge

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Related Compounds

(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid
CID 134841708
methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate
CID 134980793
methyl (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxy-10-hydroxydocosa-4,7,11,13,15,19-hexaenoate
CID 135007963
methyl (2S,3R,4E,6Z,8Z,10S,11S,12E)-11,14-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-2,6,8,10,13-pentamethyltetradeca-4,6,8,12-tetraenoate
CID 135036220
(4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid
CID 139252516
methyl (4S,5E,7Z,10Z,13Z,15E,17S,19Z)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-5,7,10,13,15,19-hexaenoate
CID 146162328
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-4-enoate
CID 45276075
(4Z,7Z,10Z,13Z,15E,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 59372883
[tert-butyl(dimethyl)silyl] (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-[tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoate
CID 59372888
methyl (4Z,7S,8E,15E,17S,19Z)-7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate
CID 59372892
17-[Tert-butyl(dimethyl)silyl]oxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 72273528
Methyl 7,17-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,15,19-tetraen-10,13-diynoate
CID 72273536

Frequently Asked Questions

What is the IUPAC name of (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid?
The IUPAC name of (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid (CID 139252515) is (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid.
What is the SMILES notation for (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid?
The canonical SMILES for (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid is CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@H](C/C=C\CCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid?
The InChIKey is KCARMTLCKAJLTP-WPWVCUBESA-N. The full InChI is InChI=1S/C34H60O4Si2/c1-12-13-14-15-16-20-25-30(37-39(8,9)33(2,3)4)26-21-17-18-22-27-31(28-23-19-24-29-32(35)36)38-40(10,11)34(5,6)7/h13-14,16-23,26-27,30-31H,12,15,24-25,28-29H2,1-11H3,(H,35,36)/b14-13-,18-17+,20-16-,23-19-,26-21-,27-22+/t30-,31+/m0/s1.
What are the key properties of (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid?
(4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid has a molecular weight of 589.02 g/mol, XLogP of 10.55, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7S,8E,10E,12Z,14S,16Z,19Z)-7,14-bis[[tert-butyl(dimethyl)silyl]oxy]docosa-4,8,10,12,16,19-hexaenoic acid is sourced from PubChem (CID 139252515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).