propane;propyl but-2-enoate;zirconium(4+)

C16H32O2Zr — CID 173037079

IUPACpropane;propyl but-2-enoate;zirconium(4+)
SMILES[CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CCOC(=O)C=CC.[Zr+4]
InChIInChI=1S/C7H11O2.3C3H7.Zr/c1-3-5-7(8)9-6-4-2;3*1-3-2;/h3,5H,2,4,6H2,1H3;3*1,3H2,2H3;/q4*-1;+4
InChIKeyAREQDEHQUIMJQK-UHFFFAOYSA-N
MW347.65 g/mol
LogP5.02
Rot. Bonds3

About propane;propyl but-2-enoate;zirconium(4+)

propane;propyl but-2-enoate;zirconium(4+) (PubChem CID 173037079) has the molecular formula C16H32O2Zr and a molecular weight of 347.65 g/mol. Its IUPAC name is propane;propyl but-2-enoate;zirconium(4+).

Molecular Properties

Compound Namepropane;propyl but-2-enoate;zirconium(4+)
PubChem CID173037079
Molecular FormulaC16H32O2Zr
Molecular Weight347.65 g/mol
Exact Mass346.14
IUPAC Namepropane;propyl but-2-enoate;zirconium(4+)
SMILES[CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CCOC(=O)C=CC.[Zr+4]
InChIInChI=1S/C7H11O2.3C3H7.Zr/c1-3-5-7(8)9-6-4-2;3*1-3-2;/h3,5H,2,4,6H2,1H3;3*1,3H2,2H3;/q4*-1;+4
InChIKeyAREQDEHQUIMJQK-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.65
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propane;propyl but-2-enoate;zirconium(4+) 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

potassium;phosphoric acid;propyl but-2-enoate
CID 174919434
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
dodecyl (E)-but-2-enoate
CID 5462914
ethyl (E)-but-2-enoate;methanamine
CID 88817268
3-methylbutyl (Z)-but-2-enoate
CID 93481892
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-(2-methoxyethoxy)ethyl (Z)-but-2-enoate
CID 5385708
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
2-but-2-enoyloxyethylphosphonic acid
CID 73432329
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
(E)-4-[2-[2-[2-[2-[(E)-but-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-eneperoxoic acid
CID 146427567
2-[methyl(dipropoxy)silyl]ethyl but-2-enoate
CID 141215928

Frequently Asked Questions

What is the IUPAC name of propane;propyl but-2-enoate;zirconium(4+)?
The IUPAC name of propane;propyl but-2-enoate;zirconium(4+) (CID 173037079) is propane;propyl but-2-enoate;zirconium(4+).
What is the SMILES notation for propane;propyl but-2-enoate;zirconium(4+)?
The canonical SMILES for propane;propyl but-2-enoate;zirconium(4+) is [CH2-]CC.[CH2-]CC.[CH2-]CC.[CH2-]CCOC(=O)C=CC.[Zr+4].
What is the InChIKey of propane;propyl but-2-enoate;zirconium(4+)?
The InChIKey is AREQDEHQUIMJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2.3C3H7.Zr/c1-3-5-7(8)9-6-4-2;3*1-3-2;/h3,5H,2,4,6H2,1H3;3*1,3H2,2H3;/q4*-1;+4.
What are the key properties of propane;propyl but-2-enoate;zirconium(4+)?
propane;propyl but-2-enoate;zirconium(4+) has a molecular weight of 347.65 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;propyl but-2-enoate;zirconium(4+) is sourced from PubChem (CID 173037079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).