1,1,2-tris(2-methylpropoxy)ethanol;zirconium

C14H30O4Zr — CID 87320742

IUPAC1,1,2-tris(2-methylpropoxy)ethanol;zirconium
SMILESCC(C)COCC(O)(OCC(C)C)OCC(C)C.[Zr]
InChIInChI=1S/C14H30O4.Zr/c1-11(2)7-16-10-14(15,17-8-12(3)4)18-9-13(5)6;/h11-13,15H,7-10H2,1-6H3;
InChIKeyRXNCVLCKFHQXBB-UHFFFAOYSA-N
MW353.61 g/mol
LogP2.65
Rot. Bonds10

About 1,1,2-tris(2-methylpropoxy)ethanol;zirconium

1,1,2-tris(2-methylpropoxy)ethanol;zirconium (PubChem CID 87320742) has the molecular formula C14H30O4Zr and a molecular weight of 353.61 g/mol. Its IUPAC name is 1,1,2-tris(2-methylpropoxy)ethanol;zirconium.

Molecular Properties

Compound Name1,1,2-tris(2-methylpropoxy)ethanol;zirconium
PubChem CID87320742
Molecular FormulaC14H30O4Zr
Molecular Weight353.61 g/mol
Exact Mass352.12
IUPAC Name1,1,2-tris(2-methylpropoxy)ethanol;zirconium
SMILESCC(C)COCC(O)(OCC(C)C)OCC(C)C.[Zr]
InChIInChI=1S/C14H30O4.Zr/c1-11(2)7-16-10-14(15,17-8-12(3)4)18-9-13(5)6;/h11-13,15H,7-10H2,1-6H3;
InChIKeyRXNCVLCKFHQXBB-UHFFFAOYSA-N
XLogP2.65
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.61
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-tris(2-methylpropoxy)ethanol;zirconium?
The IUPAC name of 1,1,2-tris(2-methylpropoxy)ethanol;zirconium (CID 87320742) is 1,1,2-tris(2-methylpropoxy)ethanol;zirconium.
What is the SMILES notation for 1,1,2-tris(2-methylpropoxy)ethanol;zirconium?
The canonical SMILES for 1,1,2-tris(2-methylpropoxy)ethanol;zirconium is CC(C)COCC(O)(OCC(C)C)OCC(C)C.[Zr].
What is the InChIKey of 1,1,2-tris(2-methylpropoxy)ethanol;zirconium?
The InChIKey is RXNCVLCKFHQXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4.Zr/c1-11(2)7-16-10-14(15,17-8-12(3)4)18-9-13(5)6;/h11-13,15H,7-10H2,1-6H3;.
What are the key properties of 1,1,2-tris(2-methylpropoxy)ethanol;zirconium?
1,1,2-tris(2-methylpropoxy)ethanol;zirconium has a molecular weight of 353.61 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(2-methylpropoxy)ethanol;zirconium is sourced from PubChem (CID 87320742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).