trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane

C36H72O4Si — CID 175109790

IUPACtrioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane
SMILESCCCCCCCCO[Si](CC(CCCC)C1CCC2OC2C1)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C36H72O4Si/c1-5-9-13-16-19-22-28-37-41(38-29-23-20-17-14-10-6-2,39-30-24-21-18-15-11-7-3)32-34(25-12-8-4)33-26-27-35-36(31-33)40-35/h33-36H,5-32H2,1-4H3
InChIKeyCHTHADNZFXLMEE-UHFFFAOYSA-N
MW597.05 g/mol
LogP11.43
Rot. Bonds30

About trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane

trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane (PubChem CID 175109790) has the molecular formula C36H72O4Si and a molecular weight of 597.05 g/mol. Its IUPAC name is trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane.

Molecular Properties

Compound Nametrioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane
PubChem CID175109790
Molecular FormulaC36H72O4Si
Molecular Weight597.05 g/mol
Exact Mass596.52
IUPAC Nametrioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane
SMILESCCCCCCCCO[Si](CC(CCCC)C1CCC2OC2C1)(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C36H72O4Si/c1-5-9-13-16-19-22-28-37-41(38-29-23-20-17-14-10-6-2,39-30-24-21-18-15-11-7-3)32-34(25-12-8-4)33-26-27-35-36(31-33)40-35/h33-36H,5-32H2,1-4H3
InChIKeyCHTHADNZFXLMEE-UHFFFAOYSA-N
XLogP11.43
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

triethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane
CID 164579765
tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane
CID 22169291
ethyl-methoxy-methyl-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)heptadecoxy]silane
CID 152577468
3-[methyl(dipropoxy)silyl]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-ol
CID 150572592
3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane
CID 87897835
3-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl-tripropoxysilane
CID 21267597
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
tert-butyl-dimethyl-[1-(5-oxabicyclo[2.1.1]hexan-6-yloxy)hexadecan-7-yloxy]silane
CID 57257200
3-(dodecoxy-hexadecoxy-tetradecoxysilyl)-2-methylpropane-1-thiol
CID 87098809
2-methyl-3-trihexadecoxysilylpropan-1-amine
CID 87404816
triethoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane
CID 22169296
trimethyl-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butoxy]silane
CID 141284988

Frequently Asked Questions

What is the IUPAC name of trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane?
The IUPAC name of trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane (CID 175109790) is trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane.
What is the SMILES notation for trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane?
The canonical SMILES for trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane is CCCCCCCCO[Si](CC(CCCC)C1CCC2OC2C1)(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane?
The InChIKey is CHTHADNZFXLMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O4Si/c1-5-9-13-16-19-22-28-37-41(38-29-23-20-17-14-10-6-2,39-30-24-21-18-15-11-7-3)32-34(25-12-8-4)33-26-27-35-36(31-33)40-35/h33-36H,5-32H2,1-4H3.
What are the key properties of trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane?
trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane has a molecular weight of 597.05 g/mol, XLogP of 11.43, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane is sourced from PubChem (CID 175109790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).