1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate

C12H28O7Si — CID 141028151

IUPAC1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate
SMILESCCO[Si](CCCC(=O)C(O)CO)(OCC)OCC.O
InChIInChI=1S/C12H26O6Si.H2O/c1-4-16-19(17-5-2,18-6-3)9-7-8-11(14)12(15)10-13;/h12-13,15H,4-10H2,1-3H3;1H2
InChIKeyLUNJBDPXHBFFBF-UHFFFAOYSA-N
MW312.44 g/mol
LogP-0.09
Rot. Bonds12

About 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate

1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate (PubChem CID 141028151) has the molecular formula C12H28O7Si and a molecular weight of 312.44 g/mol. Its IUPAC name is 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate.

Molecular Properties

Compound Name1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate
PubChem CID141028151
Molecular FormulaC12H28O7Si
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate
SMILESCCO[Si](CCCC(=O)C(O)CO)(OCC)OCC.O
InChIInChI=1S/C12H26O6Si.H2O/c1-4-16-19(17-5-2,18-6-3)9-7-8-11(14)12(15)10-13;/h12-13,15H,4-10H2,1-3H3;1H2
InChIKeyLUNJBDPXHBFFBF-UHFFFAOYSA-N
XLogP-0.09
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate?
The IUPAC name of 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate (CID 141028151) is 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate.
What is the SMILES notation for 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate?
The canonical SMILES for 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate is CCO[Si](CCCC(=O)C(O)CO)(OCC)OCC.O.
What is the InChIKey of 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate?
The InChIKey is LUNJBDPXHBFFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6Si.H2O/c1-4-16-19(17-5-2,18-6-3)9-7-8-11(14)12(15)10-13;/h12-13,15H,4-10H2,1-3H3;1H2.
What are the key properties of 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate?
1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate has a molecular weight of 312.44 g/mol, XLogP of -0.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxy-6-triethoxysilylhexan-3-one;hydrate is sourced from PubChem (CID 141028151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).