(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate

C78H120N2O9Si2 — CID 158161308

IUPAC(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
SMILESCCC(CC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCC(CC/C=C\CCCCCCC/C=C\CCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.COC(=O)CN
InChIInChI=1S/C39H59NO4Si.C36H54O3Si.C3H7NO2/c1-6-34(44-45(39(2,3)4,35-28-22-19-23-29-35)36-30-24-20-25-31-36)27-21-17-15-13-11-9-7-8-10-12-14-16-18-26-32-37(41)40-33-38(42)43-5;1-5-32(26-20-16-14-12-10-8-6-7-9-11-13-15-17-25-31-35(37)38)39-40(36(2,3)4,33-27-21-18-22-28-33)34-29-23-19-24-30-34;1-6-3(5)2-4/h14-17,19-20,22-25,28-31,34H,6-13,18,21,26-27,32-33H2,1-5H3,(H,40,41);13-16,18-19,21-24,27-30,32H,5-12,17,20,25-26,31H2,1-4H3,(H,37,38);2,4H2,1H3/b16-14-,17-15-;15-13-,16-14-;
InChIKeyFWHOTNBWOMCYFY-LLXJVGRJSA-N
MW1285.99 g/mol
LogP16.76
Rot. Bonds43

About (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate

(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate (PubChem CID 158161308) has the molecular formula C78H120N2O9Si2 and a molecular weight of 1285.99 g/mol. Its IUPAC name is (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate.

Molecular Properties

Compound Name(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
PubChem CID158161308
Molecular FormulaC78H120N2O9Si2
Molecular Weight1285.99 g/mol
Exact Mass1284.85
IUPAC Name(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
SMILESCCC(CC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCC(CC/C=C\CCCCCCC/C=C\CCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.COC(=O)CN
InChIInChI=1S/C39H59NO4Si.C36H54O3Si.C3H7NO2/c1-6-34(44-45(39(2,3)4,35-28-22-19-23-29-35)36-30-24-20-25-31-36)27-21-17-15-13-11-9-7-8-10-12-14-16-18-26-32-37(41)40-33-38(42)43-5;1-5-32(26-20-16-14-12-10-8-6-7-9-11-13-15-17-25-31-35(37)38)39-40(36(2,3)4,33-27-21-18-22-28-33)34-29-23-19-24-30-34;1-6-3(5)2-4/h14-17,19-20,22-25,28-31,34H,6-13,18,21,26-27,32-33H2,1-5H3,(H,40,41);13-16,18-19,21-24,27-30,32H,5-12,17,20,25-26,31H2,1-4H3,(H,37,38);2,4H2,1H3/b16-14-,17-15-;15-13-,16-14-;
InChIKeyFWHOTNBWOMCYFY-LLXJVGRJSA-N
XLogP16.76
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.99
LogP ≤ 516.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate with MolForge

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Related Compounds

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Boc-Thr(TBDPS)-OH.DCHA
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2-(tert-butoxycarbonylamino)-3-[tert-butyl(diphenyl)silyl]oxy-butanoic acid; N-cyclohexylcyclohexanamine
CID 499092
N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-[[(3R)-3-hydroxydecyl]-methylamino]propan-2-yl]tetradecanamide;[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-methylamino]decan-3-yl] dodecanoate
CID 91098778
[(3R)-1-[acetyl-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-methylamino]decan-3-yl] dodecanoate
CID 91530768
Methyl 2-[19-[tert-butyl(diphenyl)silyl]oxyicos-14-enoylamino]acetate
CID 145367351
methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
CID 153316534
methyl 2-[[(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-14-enoyl]amino]acetate
CID 153316545
methyl 2-[[(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-enoyl]amino]acetate
CID 153316546
methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
CID 153316553
[(3R)-1-[(2R)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecylamino)propoxy]decan-3-yl] dodecanoate
CID 157151095
methyl (5Z,14Z)-19-[tert-butyl(diphenyl)silyl]oxynonadeca-5,14-dienoate;methyl 2-[[(5Z,14Z)-19-hydroxynonadeca-5,14-dienoyl]amino]acetate
CID 157649458

Frequently Asked Questions

What is the IUPAC name of (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate?
The IUPAC name of (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate (CID 158161308) is (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate.
What is the SMILES notation for (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate?
The canonical SMILES for (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate is CCC(CC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CCC(CC/C=C\CCCCCCC/C=C\CCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.COC(=O)CN.
What is the InChIKey of (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate?
The InChIKey is FWHOTNBWOMCYFY-LLXJVGRJSA-N. The full InChI is InChI=1S/C39H59NO4Si.C36H54O3Si.C3H7NO2/c1-6-34(44-45(39(2,3)4,35-28-22-19-23-29-35)36-30-24-20-25-31-36)27-21-17-15-13-11-9-7-8-10-12-14-16-18-26-32-37(41)40-33-38(42)43-5;1-5-32(26-20-16-14-12-10-8-6-7-9-11-13-15-17-25-31-35(37)38)39-40(36(2,3)4,33-27-21-18-22-28-33)34-29-23-19-24-30-34;1-6-3(5)2-4/h14-17,19-20,22-25,28-31,34H,6-13,18,21,26-27,32-33H2,1-5H3,(H,40,41);13-16,18-19,21-24,27-30,32H,5-12,17,20,25-26,31H2,1-4H3,(H,37,38);2,4H2,1H3/b16-14-,17-15-;15-13-,16-14-;.
What are the key properties of (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate?
(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate has a molecular weight of 1285.99 g/mol, XLogP of 16.76, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoic acid;methyl 2-aminoacetate;methyl 2-[[(5Z,14Z)-18-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate is sourced from PubChem (CID 158161308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).