2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one

C18H36O5Si — CID 173216520

IUPAC2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one
SMILESCCCCCC(OCC)C(OCC)(OCC)C(=O)[SiH]1CCCCO1
InChIInChI=1S/C18H36O5Si/c1-5-9-10-13-16(20-6-2)18(21-7-3,22-8-4)17(19)24-15-12-11-14-23-24/h16,24H,5-15H2,1-4H3
InChIKeyWTGQDMPEFRGKAG-UHFFFAOYSA-N
MW360.57 g/mol
LogP3.38
Rot. Bonds13

About 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one

2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one (PubChem CID 173216520) has the molecular formula C18H36O5Si and a molecular weight of 360.57 g/mol. Its IUPAC name is 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one.

Molecular Properties

Compound Name2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one
PubChem CID173216520
Molecular FormulaC18H36O5Si
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC Name2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one
SMILESCCCCCC(OCC)C(OCC)(OCC)C(=O)[SiH]1CCCCO1
InChIInChI=1S/C18H36O5Si/c1-5-9-10-13-16(20-6-2)18(21-7-3,22-8-4)17(19)24-15-12-11-14-23-24/h16,24H,5-15H2,1-4H3
InChIKeyWTGQDMPEFRGKAG-UHFFFAOYSA-N
XLogP3.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one?
The IUPAC name of 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one (CID 173216520) is 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one.
What is the SMILES notation for 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one?
The canonical SMILES for 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one is CCCCCC(OCC)C(OCC)(OCC)C(=O)[SiH]1CCCCO1.
What is the InChIKey of 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one?
The InChIKey is WTGQDMPEFRGKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5Si/c1-5-9-10-13-16(20-6-2)18(21-7-3,22-8-4)17(19)24-15-12-11-14-23-24/h16,24H,5-15H2,1-4H3.
What are the key properties of 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one?
2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one has a molecular weight of 360.57 g/mol, XLogP of 3.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-triethoxy-1-(oxasilinan-2-yl)octan-1-one is sourced from PubChem (CID 173216520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).