benzene;ethanol;prop-1-ene;zirconium(2+)

C15H28O3Zr — CID 174889492

IUPACbenzene;ethanol;prop-1-ene;zirconium(2+)
SMILESC=C[CH2-].CCO.CCO.CCO.[Zr+2].[c-]1ccccc1
InChIInChI=1S/C6H5.C3H5.3C2H6O.Zr/c1-2-4-6-5-3-1;1-3-2;3*1-2-3;/h1-5H;3H,1-2H2;3*3H,2H2,1H3;/q2*-1;;;;+2
InChIKeyZWJISCVFYCQNML-UHFFFAOYSA-N
MW347.61 g/mol
LogP2.49
Rot. Bonds

About benzene;ethanol;prop-1-ene;zirconium(2+)

benzene;ethanol;prop-1-ene;zirconium(2+) (PubChem CID 174889492) has the molecular formula C15H28O3Zr and a molecular weight of 347.61 g/mol. Its IUPAC name is benzene;ethanol;prop-1-ene;zirconium(2+).

Molecular Properties

Compound Namebenzene;ethanol;prop-1-ene;zirconium(2+)
PubChem CID174889492
Molecular FormulaC15H28O3Zr
Molecular Weight347.61 g/mol
Exact Mass346.11
IUPAC Namebenzene;ethanol;prop-1-ene;zirconium(2+)
SMILESC=C[CH2-].CCO.CCO.CCO.[Zr+2].[c-]1ccccc1
InChIInChI=1S/C6H5.C3H5.3C2H6O.Zr/c1-2-4-6-5-3-1;1-3-2;3*1-2-3;/h1-5H;3H,1-2H2;3*3H,2H2,1H3;/q2*-1;;;;+2
InChIKeyZWJISCVFYCQNML-UHFFFAOYSA-N
XLogP2.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.61
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;ethanol;prop-1-ene;zirconium(2+)?
The IUPAC name of benzene;ethanol;prop-1-ene;zirconium(2+) (CID 174889492) is benzene;ethanol;prop-1-ene;zirconium(2+).
What is the SMILES notation for benzene;ethanol;prop-1-ene;zirconium(2+)?
The canonical SMILES for benzene;ethanol;prop-1-ene;zirconium(2+) is C=C[CH2-].CCO.CCO.CCO.[Zr+2].[c-]1ccccc1.
What is the InChIKey of benzene;ethanol;prop-1-ene;zirconium(2+)?
The InChIKey is ZWJISCVFYCQNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.C3H5.3C2H6O.Zr/c1-2-4-6-5-3-1;1-3-2;3*1-2-3;/h1-5H;3H,1-2H2;3*3H,2H2,1H3;/q2*-1;;;;+2.
What are the key properties of benzene;ethanol;prop-1-ene;zirconium(2+)?
benzene;ethanol;prop-1-ene;zirconium(2+) has a molecular weight of 347.61 g/mol, XLogP of 2.49, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethanol;prop-1-ene;zirconium(2+) is sourced from PubChem (CID 174889492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).