[(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate

C27H52O3Si — CID 174059908

IUPAC[(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate
SMILESC=CC(=O)OCCCCCCCC/C=C\CC(CCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si/c1-8-10-11-19-22-25(30-31(6,7)27(3,4)5)23-20-17-15-13-12-14-16-18-21-24-29-26(28)9-2/h9,17,20,25H,2,8,10-16,18-19,21-24H2,1,3-7H3/b20-17-
InChIKeyCYOXPNXVZMSXDO-JZJYNLBNSA-N
MW452.80 g/mol
LogP8.75
Rot. Bonds19

About [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate

[(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate (PubChem CID 174059908) has the molecular formula C27H52O3Si and a molecular weight of 452.80 g/mol. Its IUPAC name is [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate
PubChem CID174059908
Molecular FormulaC27H52O3Si
Molecular Weight452.80 g/mol
Exact Mass452.37
IUPAC Name[(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate
SMILESC=CC(=O)OCCCCCCCC/C=C\CC(CCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O3Si/c1-8-10-11-19-22-25(30-31(6,7)27(3,4)5)23-20-17-15-13-12-14-16-18-21-24-29-26(28)9-2/h9,17,20,25H,2,8,10-16,18-19,21-24H2,1,3-7H3/b20-17-
InChIKeyCYOXPNXVZMSXDO-JZJYNLBNSA-N
XLogP8.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 58.75
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate with MolForge

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Related Compounds

[(Z)-dodec-7-enyl] prop-2-enoate
CID 171776211
(E,2S)-2-[tert-butyl(dimethyl)silyl]oxydec-4-en-1-ol
CID 102588755
tert-butyl-[(4S,7R)-4-[tert-butyl(dimethyl)silyl]oxyhenicos-1-en-7-yl]oxy-dimethylsilane
CID 11215040
18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 162391434
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
decyl prop-2-enoate
CID 162172023
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
[(E)-20-prop-2-enoyloxyicos-10-enyl] prop-2-enoate
CID 101145209
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate?
The IUPAC name of [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate (CID 174059908) is [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate.
What is the SMILES notation for [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate?
The canonical SMILES for [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate is C=CC(=O)OCCCCCCCC/C=C\CC(CCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate?
The InChIKey is CYOXPNXVZMSXDO-JZJYNLBNSA-N. The full InChI is InChI=1S/C27H52O3Si/c1-8-10-11-19-22-25(30-31(6,7)27(3,4)5)23-20-17-15-13-12-14-16-18-21-24-29-26(28)9-2/h9,17,20,25H,2,8,10-16,18-19,21-24H2,1,3-7H3/b20-17-.
What are the key properties of [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate?
[(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate has a molecular weight of 452.80 g/mol, XLogP of 8.75, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enyl] prop-2-enoate is sourced from PubChem (CID 174059908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).