[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C43H82O5Si — CID 87708887

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O5Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-41(45)48-40(38-47-49(6,7)43(3,4)5)42(46)39(44)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h16,18,22-23,40,42,46H,8-15,17,19-21,24-38H2,1-7H3/b18-16-,23-22-
InChIKeyUNMLYUXZFOVCLN-TVHMIOOGSA-N
MW707.21 g/mol
LogP13.14
Rot. Bonds34

About [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 87708887) has the molecular formula C43H82O5Si and a molecular weight of 707.21 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID87708887
Molecular FormulaC43H82O5Si
Molecular Weight707.21 g/mol
Exact Mass706.59
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O5Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-41(45)48-40(38-47-49(6,7)43(3,4)5)42(46)39(44)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h16,18,22-23,40,42,46H,8-15,17,19-21,24-38H2,1-7H3/b18-16-,23-22-
InChIKeyUNMLYUXZFOVCLN-TVHMIOOGSA-N
XLogP13.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.21
LogP ≤ 513.14
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 87708887) is [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is UNMLYUXZFOVCLN-TVHMIOOGSA-N. The full InChI is InChI=1S/C43H82O5Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-41(45)48-40(38-47-49(6,7)43(3,4)5)42(46)39(44)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h16,18,22-23,40,42,46H,8-15,17,19-21,24-38H2,1-7H3/b18-16-,23-22-.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 707.21 g/mol, XLogP of 13.14, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-oxononadecan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 87708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).