[octadecyl-di(propan-2-yl)silyl] prop-2-enoate

C27H54O2Si — CID 87900076

IUPAC[octadecyl-di(propan-2-yl)silyl] prop-2-enoate
SMILESC=CC(=O)O[Si](CCCCCCCCCCCCCCCCCC)(C(C)C)C(C)C
InChIInChI=1S/C27H54O2Si/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(25(3)4,26(5)6)29-27(28)8-2/h8,25-26H,2,7,9-24H2,1,3-6H3
InChIKeyBOGJTSCJDFWOTO-UHFFFAOYSA-N
MW438.81 g/mol
LogP9.74
Rot. Bonds21

About [octadecyl-di(propan-2-yl)silyl] prop-2-enoate

[octadecyl-di(propan-2-yl)silyl] prop-2-enoate (PubChem CID 87900076) has the molecular formula C27H54O2Si and a molecular weight of 438.81 g/mol. Its IUPAC name is [octadecyl-di(propan-2-yl)silyl] prop-2-enoate.

Molecular Properties

Compound Name[octadecyl-di(propan-2-yl)silyl] prop-2-enoate
PubChem CID87900076
Molecular FormulaC27H54O2Si
Molecular Weight438.81 g/mol
Exact Mass438.39
IUPAC Name[octadecyl-di(propan-2-yl)silyl] prop-2-enoate
SMILESC=CC(=O)O[Si](CCCCCCCCCCCCCCCCCC)(C(C)C)C(C)C
InChIInChI=1S/C27H54O2Si/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(25(3)4,26(5)6)29-27(28)8-2/h8,25-26H,2,7,9-24H2,1,3-6H3
InChIKeyBOGJTSCJDFWOTO-UHFFFAOYSA-N
XLogP9.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[butyl-di(propan-2-yl)silyl] prop-2-enoate
CID 87900059
[butyl-di(propan-2-yl)silyl] acetate
CID 87113830
[hexyl-di(propan-2-yl)silyl] 2-methyl-3-triethoxysilylpropanoate
CID 155659421
[pentyl-di(propan-2-yl)silyl] 2-methyl-3-triethoxysilylpropanoate
CID 155659456
2-[diethoxy(undecyl)silyl]oxyethyl prop-2-enoate
CID 151648316
[di(butan-2-yl)-hexylsilyl] 2-methylprop-2-enoate
CID 155659361
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
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 [octadecyl-di(propan-2-yl)silyl] prop-2-enoate?
The IUPAC name of [octadecyl-di(propan-2-yl)silyl] prop-2-enoate (CID 87900076) is [octadecyl-di(propan-2-yl)silyl] prop-2-enoate.
What is the SMILES notation for [octadecyl-di(propan-2-yl)silyl] prop-2-enoate?
The canonical SMILES for [octadecyl-di(propan-2-yl)silyl] prop-2-enoate is C=CC(=O)O[Si](CCCCCCCCCCCCCCCCCC)(C(C)C)C(C)C.
What is the InChIKey of [octadecyl-di(propan-2-yl)silyl] prop-2-enoate?
The InChIKey is BOGJTSCJDFWOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2Si/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(25(3)4,26(5)6)29-27(28)8-2/h8,25-26H,2,7,9-24H2,1,3-6H3.
What are the key properties of [octadecyl-di(propan-2-yl)silyl] prop-2-enoate?
[octadecyl-di(propan-2-yl)silyl] prop-2-enoate has a molecular weight of 438.81 g/mol, XLogP of 9.74, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [octadecyl-di(propan-2-yl)silyl] prop-2-enoate is sourced from PubChem (CID 87900076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).