CID 11078201

C16H22O2Zr+2 — CID 11078201

IUPAC—
SMILESC=C(C)O.C=C(C)O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/2C5H5.2C3H6O.Zr/c2*1-2-4-5-3-1;2*1-3(2)4;/h2*1-5H;2*4H,1H2,2H3;/q;;;;+2
InChIKeyCLICLWGCSRNWMA-UHFFFAOYSA-N
MW337.57 g/mol
LogP4.20
Rot. Bonds

About CID 11078201

CID 11078201 (PubChem CID 11078201) has the molecular formula C16H22O2Zr+2 and a molecular weight of 337.57 g/mol.

Molecular Properties

Compound NameCID 11078201
PubChem CID11078201
Molecular FormulaC16H22O2Zr+2
Molecular Weight337.57 g/mol
Exact Mass336.07
IUPAC Name—
SMILESC=C(C)O.C=C(C)O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/2C5H5.2C3H6O.Zr/c2*1-2-4-5-3-1;2*1-3(2)4;/h2*1-5H;2*4H,1H2,2H3;/q;;;;+2
InChIKeyCLICLWGCSRNWMA-UHFFFAOYSA-N
XLogP4.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.57
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11078201?
The IUPAC name of CID 11078201 (CID 11078201) is not available.
What is the SMILES notation for CID 11078201?
The canonical SMILES for CID 11078201 is C=C(C)O.C=C(C)O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 11078201?
The InChIKey is CLICLWGCSRNWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2C3H6O.Zr/c2*1-2-4-5-3-1;2*1-3(2)4;/h2*1-5H;2*4H,1H2,2H3;/q;;;;+2.
What are the key properties of CID 11078201?
CID 11078201 has a molecular weight of 337.57 g/mol, XLogP of 4.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11078201 is sourced from PubChem (CID 11078201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).