tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane

C21H42O4Si — CID 22169291

IUPACtributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane
SMILESCCCCO[Si](OCCCC)(OCCCC)C(CC)C1CCC2OC2C1
InChIInChI=1S/C21H42O4Si/c1-5-9-14-22-26(23-15-10-6-2,24-16-11-7-3)21(8-4)18-12-13-19-20(17-18)25-19/h18-21H,5-17H2,1-4H3
InChIKeyIYXWTAUPWJQOPE-UHFFFAOYSA-N
MW386.65 g/mol
LogP5.72
Rot. Bonds15

About tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane

tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane (PubChem CID 22169291) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane.

Molecular Properties

Compound Nametributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane
PubChem CID22169291
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Nametributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane
SMILESCCCCO[Si](OCCCC)(OCCCC)C(CC)C1CCC2OC2C1
InChIInChI=1S/C21H42O4Si/c1-5-9-14-22-26(23-15-10-6-2,24-16-11-7-3)21(8-4)18-12-13-19-20(17-18)25-19/h18-21H,5-17H2,1-4H3
InChIKeyIYXWTAUPWJQOPE-UHFFFAOYSA-N
XLogP5.72
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.72
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-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane
CID 22169296
trioctoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane
CID 175109790
triethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane
CID 164579765
3-[methyl(dipropoxy)silyl]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-ol
CID 150572592
3-[diethoxy(methyl)silyl]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-ol
CID 150966310
(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane
CID 126664173
ethyl-methoxy-methyl-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)heptadecoxy]silane
CID 152577468
3-butan-2-yl-7-oxabicyclo[4.1.0]heptane;2-(butoxymethyl)oxirane;2-butoxyoxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160734586
tributoxy(cyclopropyl)silane
CID 139991761
3-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethylperoxy)propyl]-7-oxabicyclo[4.1.0]heptane
CID 141099335
trimethyl-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butoxy]silane
CID 141284988
butyl-dimethyl-[[(1S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]silane
CID 87300821

Frequently Asked Questions

What is the IUPAC name of tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane?
The IUPAC name of tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane (CID 22169291) is tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane.
What is the SMILES notation for tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane?
The canonical SMILES for tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane is CCCCO[Si](OCCCC)(OCCCC)C(CC)C1CCC2OC2C1.
What is the InChIKey of tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane?
The InChIKey is IYXWTAUPWJQOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-5-9-14-22-26(23-15-10-6-2,24-16-11-7-3)21(8-4)18-12-13-19-20(17-18)25-19/h18-21H,5-17H2,1-4H3.
What are the key properties of tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane?
tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane has a molecular weight of 386.65 g/mol, XLogP of 5.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributoxy-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl]silane is sourced from PubChem (CID 22169291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).