methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate

C33H60O4Si2 — CID 134887278

IUPACmethyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate
SMILESCOC(=O)CCC/C=C/CC#C/C=C/[C@H](C/C=C\CCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O4Si2/c1-32(2,3)38(8,9)36-29-25-21-17-16-19-23-27-30(37-39(10,11)33(4,5)6)26-22-18-14-12-13-15-20-24-28-31(34)35-7/h13,15,19,22-23,26,30H,12,16-17,20-21,24-25,27-29H2,1-11H3/b15-13+,23-19-,26-22+/t30-/m1/s1
InChIKeyBWVBNFMPZNKSGW-XVBRPBQXSA-N
MW577.01 g/mol
LogP9.75
Rot. Bonds17

About methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate

methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate (PubChem CID 134887278) has the molecular formula C33H60O4Si2 and a molecular weight of 577.01 g/mol. Its IUPAC name is methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate.

Molecular Properties

Compound Namemethyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate
PubChem CID134887278
Molecular FormulaC33H60O4Si2
Molecular Weight577.01 g/mol
Exact Mass576.40
IUPAC Namemethyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate
SMILESCOC(=O)CCC/C=C/CC#C/C=C/[C@H](C/C=C\CCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O4Si2/c1-32(2,3)38(8,9)36-29-25-21-17-16-19-23-27-30(37-39(10,11)33(4,5)6)26-22-18-14-12-13-15-20-24-28-31(34)35-7/h13,15,19,22-23,26,30H,12,16-17,20-21,24-25,27-29H2,1-11H3/b15-13+,23-19-,26-22+/t30-/m1/s1
InChIKeyBWVBNFMPZNKSGW-XVBRPBQXSA-N
XLogP9.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate with MolForge

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Related Compounds

(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11363081
methyl (E,2R,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720960
methyl (E,2S,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720961
methyl (10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-10,14-dien-5,8-diynoate
CID 134887139
methyl (E,5S,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-8-en-6,12-diynoate
CID 134887210
methyl (5S,6E,11Z,14Z)-5-[tert-butyl(dimethyl)silyl]oxyicosa-6,11,14-trien-8-ynoate
CID 134901302
methyl (11R,12E,14Z)-11-[tert-butyl(dimethyl)silyl]oxyicosa-12,14-dien-5,8-diynoate
CID 134976599
[(E,12S,17S)-12,17-bis[[tert-butyl(dimethyl)silyl]oxy]nonadec-10-en-13,15-diynyl] acetate
CID 134977625
methyl (5S,6Z,8E,10S)-5,10,18-tris[[tert-butyl(dimethyl)silyl]oxy]octadeca-6,8-dien-12-ynoate
CID 134979328
methyl (8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-8,10,14-trien-5-ynoate
CID 134980391
methyl (5E,8Z,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,8,10,14-tetraenoate
CID 134980793
(10Z,12S,17S)-12-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
CID 135063112

Frequently Asked Questions

What is the IUPAC name of methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate?
The IUPAC name of methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate (CID 134887278) is methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate.
What is the SMILES notation for methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate?
The canonical SMILES for methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate is COC(=O)CCC/C=C/CC#C/C=C/[C@H](C/C=C\CCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate?
The InChIKey is BWVBNFMPZNKSGW-XVBRPBQXSA-N. The full InChI is InChI=1S/C33H60O4Si2/c1-32(2,3)38(8,9)36-29-25-21-17-16-19-23-27-30(37-39(10,11)33(4,5)6)26-22-18-14-12-13-15-20-24-28-31(34)35-7/h13,15,19,22-23,26,30H,12,16-17,20-21,24-25,27-29H2,1-11H3/b15-13+,23-19-,26-22+/t30-/m1/s1.
What are the key properties of methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate?
methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate has a molecular weight of 577.01 g/mol, XLogP of 9.75, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,10E,12S,14Z)-12,20-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-5,10,14-trien-8-ynoate is sourced from PubChem (CID 134887278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).