[(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate

C26H52O3Si — CID 162517816

IUPAC[(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCCO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C26H52O3Si/c1-8-9-10-18-21-25(29-24(2)27)22-19-16-14-12-11-13-15-17-20-23-28-30(6,7)26(3,4)5/h16,19,25H,8-15,17-18,20-23H2,1-7H3/b19-16-/t25-/m1/s1
InChIKeyMIQUZJKKFOQJMS-FVLIZWQSSA-N
MW440.79 g/mol
LogP8.59
Rot. Bonds18

About [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate

[(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate (PubChem CID 162517816) has the molecular formula C26H52O3Si and a molecular weight of 440.79 g/mol. Its IUPAC name is [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate.

Molecular Properties

Compound Name[(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate
PubChem CID162517816
Molecular FormulaC26H52O3Si
Molecular Weight440.79 g/mol
Exact Mass440.37
IUPAC Name[(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCCO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C26H52O3Si/c1-8-9-10-18-21-25(29-24(2)27)22-19-16-14-12-11-13-15-17-20-23-28-30(6,7)26(3,4)5/h16,19,25H,8-15,17-18,20-23H2,1-7H3/b19-16-/t25-/m1/s1
InChIKeyMIQUZJKKFOQJMS-FVLIZWQSSA-N
XLogP8.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.79
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2s,12z)-2-Acetoxy-12-heptadecene
CID 16656794
Heptadec-12-en-2-yl acetate
CID 73299845
(z)-2-Acetoxy-12-heptadecene
CID 87813770
(z)-2-Acetoxy-10-heptadecene
CID 87814114
(2R,12Z)-2-acetoxy-12-heptadecene
CID 87814157
(e)-2-Acetoxy-13-heptadecene
CID 87814650
[(2S)-heptadec-12-en-2-yl] acetate
CID 91251913
r-7-Acetoxyoctadec-9z-ene
CID 129819994
(4Z)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxocin-8-one
CID 11623556
(11Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclopentadec-11-en-2-one
CID 11727960
Ethyl (3R,6S)-6-(triisopropylsiloxy)-3,4-tridecadienoate
CID 11825755
(2r,8z)-2-Acetoxy-8-heptadecene
CID 66573257

Frequently Asked Questions

What is the IUPAC name of [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate?
The IUPAC name of [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate (CID 162517816) is [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate.
What is the SMILES notation for [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate?
The canonical SMILES for [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate is CCCCCC[C@H](C/C=C\CCCCCCCCO[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate?
The InChIKey is MIQUZJKKFOQJMS-FVLIZWQSSA-N. The full InChI is InChI=1S/C26H52O3Si/c1-8-9-10-18-21-25(29-24(2)27)22-19-16-14-12-11-13-15-17-20-23-28-30(6,7)26(3,4)5/h16,19,25H,8-15,17-18,20-23H2,1-7H3/b19-16-/t25-/m1/s1.
What are the key properties of [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate?
[(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate has a molecular weight of 440.79 g/mol, XLogP of 8.59, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,7R)-18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl] acetate is sourced from PubChem (CID 162517816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).