gadolinium;tris(6-methylheptanoic acid)

C24H48GdO6 — CID 176895771

IUPACgadolinium;tris(6-methylheptanoic acid)
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.[Gd]
InChIInChI=1S/3C8H16O2.Gd/c3*1-7(2)5-3-4-6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);
InChIKeyPSVBIZXJQUHTII-UHFFFAOYSA-N
MW589.89 g/mol
LogP6.86
Rot. Bonds15

About gadolinium;tris(6-methylheptanoic acid)

gadolinium;tris(6-methylheptanoic acid) (PubChem CID 176895771) has the molecular formula C24H48GdO6 and a molecular weight of 589.89 g/mol. Its IUPAC name is gadolinium;tris(6-methylheptanoic acid).

Molecular Properties

Compound Namegadolinium;tris(6-methylheptanoic acid)
PubChem CID176895771
Molecular FormulaC24H48GdO6
Molecular Weight589.89 g/mol
Exact Mass590.27
IUPAC Namegadolinium;tris(6-methylheptanoic acid)
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.[Gd]
InChIInChI=1S/3C8H16O2.Gd/c3*1-7(2)5-3-4-6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);
InChIKeyPSVBIZXJQUHTII-UHFFFAOYSA-N
XLogP6.86
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.89
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081
16-methylheptadecanoic acid
CID 87200881
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
sodium;hydride;6-methylheptanoic acid
CID 174475906
methoxymethane;16-methylheptadecanoic acid
CID 175921970
12,17-dimethyloctadecanoic acid
CID 123475021
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766
docosanoic acid;2-methylpentadecane
CID 161174634

Frequently Asked Questions

What is the IUPAC name of gadolinium;tris(6-methylheptanoic acid)?
The IUPAC name of gadolinium;tris(6-methylheptanoic acid) (CID 176895771) is gadolinium;tris(6-methylheptanoic acid).
What is the SMILES notation for gadolinium;tris(6-methylheptanoic acid)?
The canonical SMILES for gadolinium;tris(6-methylheptanoic acid) is CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.[Gd].
What is the InChIKey of gadolinium;tris(6-methylheptanoic acid)?
The InChIKey is PSVBIZXJQUHTII-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H16O2.Gd/c3*1-7(2)5-3-4-6-8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);.
What are the key properties of gadolinium;tris(6-methylheptanoic acid)?
gadolinium;tris(6-methylheptanoic acid) has a molecular weight of 589.89 g/mol, XLogP of 6.86, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for gadolinium;tris(6-methylheptanoic acid) is sourced from PubChem (CID 176895771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).