gallium tris(1-methylcyclopentane-1-carboxylate)

C21H33GaO6 — CID 22604540

IUPACgallium tris(1-methylcyclopentane-1-carboxylate)
SMILESCC1(C(=O)[O-])CCCC1.CC1(C(=O)[O-])CCCC1.CC1(C(=O)[O-])CCCC1.[Ga+3]
InChIInChI=1S/3C7H12O2.Ga/c3*1-7(6(8)9)4-2-3-5-7;/h3*2-5H2,1H3,(H,8,9);/q;;;+3/p-3
InChIKeyHDAMPNBIFIMDJE-UHFFFAOYSA-K
MW451.21 g/mol
LogP0.57
Rot. Bonds3

About gallium tris(1-methylcyclopentane-1-carboxylate)

gallium tris(1-methylcyclopentane-1-carboxylate) (PubChem CID 22604540) has the molecular formula C21H33GaO6 and a molecular weight of 451.21 g/mol. Its IUPAC name is gallium tris(1-methylcyclopentane-1-carboxylate).

Molecular Properties

Compound Namegallium tris(1-methylcyclopentane-1-carboxylate)
PubChem CID22604540
Molecular FormulaC21H33GaO6
Molecular Weight451.21 g/mol
Exact Mass450.15
IUPAC Namegallium tris(1-methylcyclopentane-1-carboxylate)
SMILESCC1(C(=O)[O-])CCCC1.CC1(C(=O)[O-])CCCC1.CC1(C(=O)[O-])CCCC1.[Ga+3]
InChIInChI=1S/3C7H12O2.Ga/c3*1-7(6(8)9)4-2-3-5-7;/h3*2-5H2,1H3,(H,8,9);/q;;;+3/p-3
InChIKeyHDAMPNBIFIMDJE-UHFFFAOYSA-K
XLogP0.57
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of gallium tris(1-methylcyclopentane-1-carboxylate)?
The IUPAC name of gallium tris(1-methylcyclopentane-1-carboxylate) (CID 22604540) is gallium tris(1-methylcyclopentane-1-carboxylate).
What is the SMILES notation for gallium tris(1-methylcyclopentane-1-carboxylate)?
The canonical SMILES for gallium tris(1-methylcyclopentane-1-carboxylate) is CC1(C(=O)[O-])CCCC1.CC1(C(=O)[O-])CCCC1.CC1(C(=O)[O-])CCCC1.[Ga+3].
What is the InChIKey of gallium tris(1-methylcyclopentane-1-carboxylate)?
The InChIKey is HDAMPNBIFIMDJE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H12O2.Ga/c3*1-7(6(8)9)4-2-3-5-7;/h3*2-5H2,1H3,(H,8,9);/q;;;+3/p-3.
What are the key properties of gallium tris(1-methylcyclopentane-1-carboxylate)?
gallium tris(1-methylcyclopentane-1-carboxylate) has a molecular weight of 451.21 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for gallium tris(1-methylcyclopentane-1-carboxylate) is sourced from PubChem (CID 22604540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).