ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane

C21H34O3Si — CID 174931569

IUPACethynylbenzene;1,2,2-triethoxy-1-ethylsilinane
SMILESC#Cc1ccccc1.CCOC1(OCC)CCCC[Si]1(CC)OCC
InChIInChI=1S/C13H28O3Si.C8H6/c1-5-14-13(15-6-2)11-9-10-12-17(13,8-4)16-7-3;1-2-8-6-4-3-5-7-8/h5-12H2,1-4H3;1,3-7H
InChIKeyVYDVDTKLDZJJJB-UHFFFAOYSA-N
MW362.59 g/mol
LogP5.15
Rot. Bonds7

About ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane

ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane (PubChem CID 174931569) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane.

Molecular Properties

Compound Nameethynylbenzene;1,2,2-triethoxy-1-ethylsilinane
PubChem CID174931569
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Nameethynylbenzene;1,2,2-triethoxy-1-ethylsilinane
SMILESC#Cc1ccccc1.CCOC1(OCC)CCCC[Si]1(CC)OCC
InChIInChI=1S/C13H28O3Si.C8H6/c1-5-14-13(15-6-2)11-9-10-12-17(13,8-4)16-7-3;1-2-8-6-4-3-5-7-8/h5-12H2,1-4H3;1,3-7H
InChIKeyVYDVDTKLDZJJJB-UHFFFAOYSA-N
XLogP5.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetraethoxysilinane
CID 174248265
toluene;1,1,2-triethoxy-2-ethylsilinane
CID 174816258
(1,2-13C2)ethynylbenzene
CID 71309164
phenyl hypochlorite;1,1,2-triethoxy-2-ethylsilinane
CID 174609072
ethynylbenzene fluoride
CID 139243604
phenanthrene;1,1,2-triethoxy-2-ethylsilinane
CID 174932363
(1-ethoxycyclohexyl)selanylbenzene
CID 134893569
N-[(1-ethoxycyclopentyl)-phenylmethyl]ethanamine
CID 116762125
2-cyclopropyl-1,1,2-triethoxysilinane
CID 174341764
[(1R,2S)-2-chloro-1-ethoxycyclopropyl]benzene
CID 130756421
ethylbenzene;1-ethyl-3-ethynylbenzene;propane
CID 171552337
2-ethoxy-2,6,6-triphenyloxasilinane
CID 175052859

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane?
The IUPAC name of ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane (CID 174931569) is ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane.
What is the SMILES notation for ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane?
The canonical SMILES for ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane is C#Cc1ccccc1.CCOC1(OCC)CCCC[Si]1(CC)OCC.
What is the InChIKey of ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane?
The InChIKey is VYDVDTKLDZJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3Si.C8H6/c1-5-14-13(15-6-2)11-9-10-12-17(13,8-4)16-7-3;1-2-8-6-4-3-5-7-8/h5-12H2,1-4H3;1,3-7H.
What are the key properties of ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane?
ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane has a molecular weight of 362.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;1,2,2-triethoxy-1-ethylsilinane is sourced from PubChem (CID 174931569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).