(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid

C22H38O3Si — CID 134841708

IUPAC(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid
SMILESC=C/C(C)=C\C(C)=C/[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-11-16(2)12-17(3)13-19(5)20(14-18(4)15-21(23)24)25-26(9,10)22(6,7)8/h11-14,19-20H,1,15H2,2-10H3,(H,23,24)/b16-12-,17-13-,18-14+/t19-,20+/m1/s1
InChIKeyUUJAPUWUOPFKAZ-ZFZXJXPCSA-N
MW378.63 g/mol
LogP6.51
Rot. Bonds9

About (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid

(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid (PubChem CID 134841708) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid.

Molecular Properties

Compound Name(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid
PubChem CID134841708
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid
SMILESC=C/C(C)=C\C(C)=C/[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O3Si/c1-11-16(2)12-17(3)13-19(5)20(14-18(4)15-21(23)24)25-26(9,10)22(6,7)8/h11-14,19-20H,1,15H2,2-10H3,(H,23,24)/b16-12-,17-13-,18-14+/t19-,20+/m1/s1
InChIKeyUUJAPUWUOPFKAZ-ZFZXJXPCSA-N
XLogP6.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(4E,7Z)-3-[(Z)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]deca-4,7-dienoic acid
CID 134946257
(3E,5S,6S,7Z,9Z)-1-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-5-ol
CID 46180291
(2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol
CID 46180292
(5E,7S,8S,9Z,11Z)-7-[tert-butyl(dimethyl)silyl]oxy-5,8,10,12-tetramethyltetradeca-5,9,11,13-tetraenoic acid
CID 101901407
(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid
CID 134841707
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
(3E,5S,6S,7Z,9E)-1-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-5-ol
CID 135013678
(3E,5S,6S,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraen-1-ol
CID 135014004
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,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
(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 (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethylhex-3-enoate
CID 139263493

Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid?
The IUPAC name of (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid (CID 134841708) is (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid.
What is the SMILES notation for (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid?
The canonical SMILES for (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid is C=C/C(C)=C\C(C)=C/[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid?
The InChIKey is UUJAPUWUOPFKAZ-ZFZXJXPCSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-11-16(2)12-17(3)13-19(5)20(14-18(4)15-21(23)24)25-26(9,10)22(6,7)8/h11-14,19-20H,1,15H2,2-10H3,(H,23,24)/b16-12-,17-13-,18-14+/t19-,20+/m1/s1.
What are the key properties of (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid?
(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid has a molecular weight of 378.63 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid is sourced from PubChem (CID 134841708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).