gallium tris(5,5-dibutoxy-3-oxohexanoate)

C42H75GaO15 — CID 172997734

IUPACgallium tris(5,5-dibutoxy-3-oxohexanoate)
SMILESCCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.CCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.CCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.[Ga+3]
InChIInChI=1S/3C14H26O5.Ga/c3*1-4-6-8-18-14(3,19-9-7-5-2)11-12(15)10-13(16)17;/h3*4-11H2,1-3H3,(H,16,17);/q;;;+3/p-3
InChIKeyISWVUYROHYQCPW-UHFFFAOYSA-K
MW889.77 g/mol
LogP3.92
Rot. Bonds36

About gallium tris(5,5-dibutoxy-3-oxohexanoate)

gallium tris(5,5-dibutoxy-3-oxohexanoate) (PubChem CID 172997734) has the molecular formula C42H75GaO15 and a molecular weight of 889.77 g/mol. Its IUPAC name is gallium tris(5,5-dibutoxy-3-oxohexanoate).

Molecular Properties

Compound Namegallium tris(5,5-dibutoxy-3-oxohexanoate)
PubChem CID172997734
Molecular FormulaC42H75GaO15
Molecular Weight889.77 g/mol
Exact Mass888.44
IUPAC Namegallium tris(5,5-dibutoxy-3-oxohexanoate)
SMILESCCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.CCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.CCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.[Ga+3]
InChIInChI=1S/3C14H26O5.Ga/c3*1-4-6-8-18-14(3,19-9-7-5-2)11-12(15)10-13(16)17;/h3*4-11H2,1-3H3,(H,16,17);/q;;;+3/p-3
InChIKeyISWVUYROHYQCPW-UHFFFAOYSA-K
XLogP3.92
TPSA226.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.77
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibutoxypropan-1-ol
CID 145497919
butoxyaluminum(2+);bis(3-oxohexanoate)
CID 87233921
5,5-diethoxy-3-oxohexanoic acid
CID 175246383
carbanide;2,2-diheptoxypropan-1-ol;yttrium
CID 58517147
3-butoxy-N,3-dimethylbutanamide
CID 171565202
3-oxotriacontanoate
CID 171037411
sodium 3-oxooctadecanoate
CID 155047798
aluminum tris(3-oxotridecanoate)
CID 23498356
aluminum tris(3-oxohexadecanoate)
CID 157124635
5,5,5-tributoxy-2,4-dioxopentanoic acid
CID 141086850
bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
CID 90449148
butyl 3-hydroxy-3-methylbutanoate
CID 54482919

Frequently Asked Questions

What is the IUPAC name of gallium tris(5,5-dibutoxy-3-oxohexanoate)?
The IUPAC name of gallium tris(5,5-dibutoxy-3-oxohexanoate) (CID 172997734) is gallium tris(5,5-dibutoxy-3-oxohexanoate).
What is the SMILES notation for gallium tris(5,5-dibutoxy-3-oxohexanoate)?
The canonical SMILES for gallium tris(5,5-dibutoxy-3-oxohexanoate) is CCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.CCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.CCCCOC(C)(CC(=O)CC(=O)[O-])OCCCC.[Ga+3].
What is the InChIKey of gallium tris(5,5-dibutoxy-3-oxohexanoate)?
The InChIKey is ISWVUYROHYQCPW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H26O5.Ga/c3*1-4-6-8-18-14(3,19-9-7-5-2)11-12(15)10-13(16)17;/h3*4-11H2,1-3H3,(H,16,17);/q;;;+3/p-3.
What are the key properties of gallium tris(5,5-dibutoxy-3-oxohexanoate)?
gallium tris(5,5-dibutoxy-3-oxohexanoate) has a molecular weight of 889.77 g/mol, XLogP of 3.92, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris(5,5-dibutoxy-3-oxohexanoate) is sourced from PubChem (CID 172997734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).