2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane

C10H19NO3Si — CID 172747799

IUPAC2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane
SMILESCCOC(C[SiH2]C=CCN=C=O)OCC
InChIInChI=1S/C10H19NO3Si/c1-3-13-10(14-4-2)8-15-7-5-6-11-9-12/h5,7,10H,3-4,6,8,15H2,1-2H3
InChIKeyJYPUPDUBCOIEKS-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.82
Rot. Bonds9

About 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane

2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane (PubChem CID 172747799) has the molecular formula C10H19NO3Si and a molecular weight of 229.35 g/mol. Its IUPAC name is 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane.

Molecular Properties

Compound Name2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane
PubChem CID172747799
Molecular FormulaC10H19NO3Si
Molecular Weight229.35 g/mol
Exact Mass229.11
IUPAC Name2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane
SMILESCCOC(C[SiH2]C=CCN=C=O)OCC
InChIInChI=1S/C10H19NO3Si/c1-3-13-10(14-4-2)8-15-7-5-6-11-9-12/h5,7,10H,3-4,6,8,15H2,1-2H3
InChIKeyJYPUPDUBCOIEKS-UHFFFAOYSA-N
XLogP0.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 165175679
CID 165175679
(Z)-1-isocyanatobut-2-ene
CID 117268005
diethoxymethyl(isocyanatomethyl)silane;silane
CID 174823634
(Z)-1-isocyanato-4-methoxybut-2-ene
CID 117268152
diethoxymethyl(2-isocyanatoethyl)silane
CID 154128552
1-chloro-3-isocyanatoprop-1-ene
CID 151240054
isocyanatoethane;silane
CID 174792418
N'-(2,2-diethoxyethyl)methanediimine
CID 10749464
(1-ethoxy-3-isocyanatopropyl)-dimethylsilane
CID 154163836
N-(4,4-diethoxybut-1-enylsilyl)-N-methylmethanamine
CID 154083260
(3Z,6Z,9Z)-1,1-diethoxydodeca-3,6,9-triene
CID 10879603
isocyanatoethane;isocyanic acid
CID 87805421

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane?
The IUPAC name of 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane (CID 172747799) is 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane.
What is the SMILES notation for 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane?
The canonical SMILES for 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane is CCOC(C[SiH2]C=CCN=C=O)OCC.
What is the InChIKey of 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane?
The InChIKey is JYPUPDUBCOIEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3Si/c1-3-13-10(14-4-2)8-15-7-5-6-11-9-12/h5,7,10H,3-4,6,8,15H2,1-2H3.
What are the key properties of 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane?
2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane has a molecular weight of 229.35 g/mol, XLogP of 0.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl(3-isocyanatoprop-1-enyl)silane is sourced from PubChem (CID 172747799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).