indium(3+);tris(4-methylcyclohexane-1-carboxylate)

C24H39InO6 — CID 22604168

IUPACindium(3+);tris(4-methylcyclohexane-1-carboxylate)
SMILESCC1CCC(C(=O)[O-])CC1.CC1CCC(C(=O)[O-])CC1.CC1CCC(C(=O)[O-])CC1.[In+3]
InChIInChI=1S/3C8H14O2.In/c3*1-6-2-4-7(5-3-6)8(9)10;/h3*6-7H,2-5H2,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyQYJHRWMTWUQUBE-UHFFFAOYSA-K
MW538.39 g/mol
LogP1.31
Rot. Bonds3

About indium(3+);tris(4-methylcyclohexane-1-carboxylate)

indium(3+);tris(4-methylcyclohexane-1-carboxylate) (PubChem CID 22604168) has the molecular formula C24H39InO6 and a molecular weight of 538.39 g/mol. Its IUPAC name is indium(3+);tris(4-methylcyclohexane-1-carboxylate).

Molecular Properties

Compound Nameindium(3+);tris(4-methylcyclohexane-1-carboxylate)
PubChem CID22604168
Molecular FormulaC24H39InO6
Molecular Weight538.39 g/mol
Exact Mass538.18
IUPAC Nameindium(3+);tris(4-methylcyclohexane-1-carboxylate)
SMILESCC1CCC(C(=O)[O-])CC1.CC1CCC(C(=O)[O-])CC1.CC1CCC(C(=O)[O-])CC1.[In+3]
InChIInChI=1S/3C8H14O2.In/c3*1-6-2-4-7(5-3-6)8(9)10;/h3*6-7H,2-5H2,1H3,(H,9,10);/q;;;+3/p-3
InChIKeyQYJHRWMTWUQUBE-UHFFFAOYSA-K
XLogP1.31
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of indium(3+);tris(4-methylcyclohexane-1-carboxylate)?
The IUPAC name of indium(3+);tris(4-methylcyclohexane-1-carboxylate) (CID 22604168) is indium(3+);tris(4-methylcyclohexane-1-carboxylate).
What is the SMILES notation for indium(3+);tris(4-methylcyclohexane-1-carboxylate)?
The canonical SMILES for indium(3+);tris(4-methylcyclohexane-1-carboxylate) is CC1CCC(C(=O)[O-])CC1.CC1CCC(C(=O)[O-])CC1.CC1CCC(C(=O)[O-])CC1.[In+3].
What is the InChIKey of indium(3+);tris(4-methylcyclohexane-1-carboxylate)?
The InChIKey is QYJHRWMTWUQUBE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H14O2.In/c3*1-6-2-4-7(5-3-6)8(9)10;/h3*6-7H,2-5H2,1H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of indium(3+);tris(4-methylcyclohexane-1-carboxylate)?
indium(3+);tris(4-methylcyclohexane-1-carboxylate) has a molecular weight of 538.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for indium(3+);tris(4-methylcyclohexane-1-carboxylate) is sourced from PubChem (CID 22604168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).