octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate

C28H56O2Si — CID 174788882

IUPACoctyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate
SMILESC=CCC([SiH2]CCC)(C(=O)OCCCCCCCC)C(CCC)CCCCCCCC
InChIInChI=1S/C28H56O2Si/c1-6-11-13-15-17-19-22-26(21-8-3)28(23-9-4,31-25-10-5)27(29)30-24-20-18-16-14-12-7-2/h9,26H,4,6-8,10-25,31H2,1-3,5H3
InChIKeySMXTVKLUBXEXAS-UHFFFAOYSA-N
MW452.84 g/mol
LogP8.79
Rot. Bonds23

About octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate

octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate (PubChem CID 174788882) has the molecular formula C28H56O2Si and a molecular weight of 452.84 g/mol. Its IUPAC name is octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate.

Molecular Properties

Compound Nameoctyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate
PubChem CID174788882
Molecular FormulaC28H56O2Si
Molecular Weight452.84 g/mol
Exact Mass452.40
IUPAC Nameoctyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate
SMILESC=CCC([SiH2]CCC)(C(=O)OCCCCCCCC)C(CCC)CCCCCCCC
InChIInChI=1S/C28H56O2Si/c1-6-11-13-15-17-19-22-26(21-8-3)28(23-9-4,31-25-10-5)27(29)30-24-20-18-16-14-12-7-2/h9,26H,4,6-8,10-25,31H2,1-3,5H3
InChIKeySMXTVKLUBXEXAS-UHFFFAOYSA-N
XLogP8.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 58.79
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate?
The IUPAC name of octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate (CID 174788882) is octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate.
What is the SMILES notation for octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate?
The canonical SMILES for octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate is C=CCC([SiH2]CCC)(C(=O)OCCCCCCCC)C(CCC)CCCCCCCC.
What is the InChIKey of octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate?
The InChIKey is SMXTVKLUBXEXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2Si/c1-6-11-13-15-17-19-22-26(21-8-3)28(23-9-4,31-25-10-5)27(29)30-24-20-18-16-14-12-7-2/h9,26H,4,6-8,10-25,31H2,1-3,5H3.
What are the key properties of octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate?
octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate has a molecular weight of 452.84 g/mol, XLogP of 8.79, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate is sourced from PubChem (CID 174788882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).