tris(cyclohexane-1,1-dicarboxylate);molybdenum

C24H30MoO12-6 — CID 173220469

IUPACtris(cyclohexane-1,1-dicarboxylate);molybdenum
SMILESO=C([O-])C1(C(=O)[O-])CCCCC1.O=C([O-])C1(C(=O)[O-])CCCCC1.O=C([O-])C1(C(=O)[O-])CCCCC1.[Mo]
InChIInChI=1S/3C8H12O4.Mo/c3*9-6(10)8(7(11)12)4-2-1-3-5-8;/h3*1-5H2,(H,9,10)(H,11,12);/p-6
InChIKeyZWNZBILKEZQPEH-UHFFFAOYSA-H
MW606.43 g/mol
LogP-4.69
Rot. Bonds6

About tris(cyclohexane-1,1-dicarboxylate);molybdenum

tris(cyclohexane-1,1-dicarboxylate);molybdenum (PubChem CID 173220469) has the molecular formula C24H30MoO12-6 and a molecular weight of 606.43 g/mol. Its IUPAC name is tris(cyclohexane-1,1-dicarboxylate);molybdenum.

Molecular Properties

Compound Nametris(cyclohexane-1,1-dicarboxylate);molybdenum
PubChem CID173220469
Molecular FormulaC24H30MoO12-6
Molecular Weight606.43 g/mol
Exact Mass608.08
IUPAC Nametris(cyclohexane-1,1-dicarboxylate);molybdenum
SMILESO=C([O-])C1(C(=O)[O-])CCCCC1.O=C([O-])C1(C(=O)[O-])CCCCC1.O=C([O-])C1(C(=O)[O-])CCCCC1.[Mo]
InChIInChI=1S/3C8H12O4.Mo/c3*9-6(10)8(7(11)12)4-2-1-3-5-8;/h3*1-5H2,(H,9,10)(H,11,12);/p-6
InChIKeyZWNZBILKEZQPEH-UHFFFAOYSA-H
XLogP-4.69
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.43
LogP ≤ 5-4.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(cyclohexane-1,1-dicarboxylate);molybdenum?
The IUPAC name of tris(cyclohexane-1,1-dicarboxylate);molybdenum (CID 173220469) is tris(cyclohexane-1,1-dicarboxylate);molybdenum.
What is the SMILES notation for tris(cyclohexane-1,1-dicarboxylate);molybdenum?
The canonical SMILES for tris(cyclohexane-1,1-dicarboxylate);molybdenum is O=C([O-])C1(C(=O)[O-])CCCCC1.O=C([O-])C1(C(=O)[O-])CCCCC1.O=C([O-])C1(C(=O)[O-])CCCCC1.[Mo].
What is the InChIKey of tris(cyclohexane-1,1-dicarboxylate);molybdenum?
The InChIKey is ZWNZBILKEZQPEH-UHFFFAOYSA-H. The full InChI is InChI=1S/3C8H12O4.Mo/c3*9-6(10)8(7(11)12)4-2-1-3-5-8;/h3*1-5H2,(H,9,10)(H,11,12);/p-6.
What are the key properties of tris(cyclohexane-1,1-dicarboxylate);molybdenum?
tris(cyclohexane-1,1-dicarboxylate);molybdenum has a molecular weight of 606.43 g/mol, XLogP of -4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexane-1,1-dicarboxylate);molybdenum is sourced from PubChem (CID 173220469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).