[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate

C29H56O5Si — CID 45101778

IUPAC[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H56O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)33-25-27(24-32-26(2)30)34-35(6,7)29(3,4)5/h15-16,27H,8-14,17-25H2,1-7H3/b16-15-/t27-/m1/s1
InChIKeyWAOCLBNFGIRTMG-KRQKXCKJSA-N
MW512.85 g/mol
LogP8.52
Rot. Bonds21

About [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate

[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 45101778) has the molecular formula C29H56O5Si and a molecular weight of 512.85 g/mol. Its IUPAC name is [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID45101778
Molecular FormulaC29H56O5Si
Molecular Weight512.85 g/mol
Exact Mass512.39
IUPAC Name[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H56O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)33-25-27(24-32-26(2)30)34-35(6,7)29(3,4)5/h15-16,27H,8-14,17-25H2,1-7H3/b16-15-/t27-/m1/s1
InChIKeyWAOCLBNFGIRTMG-KRQKXCKJSA-N
XLogP8.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.85
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate
CID 6536847
[(2R)-3-acetyloxy-2-hexadecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 100936151
2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71587180
(3-acetyloxy-2-hexadecanoyloxypropyl) (10E,12Z)-octadeca-10,12-dienoate
CID 158639479
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
(2-hexadecanoyloxy-3-tetradecanoyloxypropyl) (Z)-octadec-9-enoate
CID 14122773
[3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] tricosanoate
CID 165187732
[(2R)-2-heptadecanoyloxy-3-hexadecanoyloxypropyl] (Z)-docos-11-enoate
CID 56939496
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecanoyloxypropyl] icosanoate
CID 165317082

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate (CID 45101778) is [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is WAOCLBNFGIRTMG-KRQKXCKJSA-N. The full InChI is InChI=1S/C29H56O5Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)33-25-27(24-32-26(2)30)34-35(6,7)29(3,4)5/h15-16,27H,8-14,17-25H2,1-7H3/b16-15-/t27-/m1/s1.
What are the key properties of [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate?
[(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 512.85 g/mol, XLogP of 8.52, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 45101778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).