phenyl butanoate;zirconium

C10H12O2Zr — CID 175596905

IUPACphenyl butanoate;zirconium
SMILESCCCC(=O)Oc1ccccc1.[Zr]
InChIInChI=1S/C10H12O2.Zr/c1-2-6-10(11)12-9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;
InChIKeyDOZQAZYAGCODQV-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.39
Rot. Bonds3

About phenyl butanoate;zirconium

phenyl butanoate;zirconium (PubChem CID 175596905) has the molecular formula C10H12O2Zr and a molecular weight of 255.43 g/mol. Its IUPAC name is phenyl butanoate;zirconium.

Molecular Properties

Compound Namephenyl butanoate;zirconium
PubChem CID175596905
Molecular FormulaC10H12O2Zr
Molecular Weight255.43 g/mol
Exact Mass253.99
IUPAC Namephenyl butanoate;zirconium
SMILESCCCC(=O)Oc1ccccc1.[Zr]
InChIInChI=1S/C10H12O2.Zr/c1-2-6-10(11)12-9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;
InChIKeyDOZQAZYAGCODQV-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl butanoate;zirconium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
azane;N,N-dimethylmethanamine;formic acid;phenyl butanoate
CID 174766179
CID 172745992
CID 172745992
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of phenyl butanoate;zirconium?
The IUPAC name of phenyl butanoate;zirconium (CID 175596905) is phenyl butanoate;zirconium.
What is the SMILES notation for phenyl butanoate;zirconium?
The canonical SMILES for phenyl butanoate;zirconium is CCCC(=O)Oc1ccccc1.[Zr].
What is the InChIKey of phenyl butanoate;zirconium?
The InChIKey is DOZQAZYAGCODQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.Zr/c1-2-6-10(11)12-9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;.
What are the key properties of phenyl butanoate;zirconium?
phenyl butanoate;zirconium has a molecular weight of 255.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl butanoate;zirconium is sourced from PubChem (CID 175596905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).