acetyl butanoate;butan-1-ol;zirconium(3+)

C22H37O10Zr — CID 87227894

IUPACacetyl butanoate;butan-1-ol;zirconium(3+)
SMILESCCCCO.[CH2-]C(=O)OC(=O)CCC.[CH2-]C(=O)OC(=O)CCC.[CH2-]C(=O)OC(=O)CCC.[Zr+3]
InChIInChI=1S/3C6H9O3.C4H10O.Zr/c3*1-3-4-6(8)9-5(2)7;1-2-3-4-5;/h3*2-4H2,1H3;5H,2-4H2,1H3;/q3*-1;;+3
InChIKeyAZMOSYUCJFJXLN-UHFFFAOYSA-N
MW552.75 g/mol
LogP2.85
Rot. Bonds8

About acetyl butanoate;butan-1-ol;zirconium(3+)

acetyl butanoate;butan-1-ol;zirconium(3+) (PubChem CID 87227894) has the molecular formula C22H37O10Zr and a molecular weight of 552.75 g/mol. Its IUPAC name is acetyl butanoate;butan-1-ol;zirconium(3+).

Molecular Properties

Compound Nameacetyl butanoate;butan-1-ol;zirconium(3+)
PubChem CID87227894
Molecular FormulaC22H37O10Zr
Molecular Weight552.75 g/mol
Exact Mass551.14
IUPAC Nameacetyl butanoate;butan-1-ol;zirconium(3+)
SMILESCCCCO.[CH2-]C(=O)OC(=O)CCC.[CH2-]C(=O)OC(=O)CCC.[CH2-]C(=O)OC(=O)CCC.[Zr+3]
InChIInChI=1S/3C6H9O3.C4H10O.Zr/c3*1-3-4-6(8)9-5(2)7;1-2-3-4-5;/h3*2-4H2,1H3;5H,2-4H2,1H3;/q3*-1;;+3
InChIKeyAZMOSYUCJFJXLN-UHFFFAOYSA-N
XLogP2.85
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

butan-1-ol;ethyl butanoate;methane
CID 159268978
dibutanoyl butanedioate
CID 88643975
butan-1-ol;methanol
CID 23065762
butan-1-ol;ethyl propanoate
CID 157384460
bis(butan-1-ol);bis(2-butanoyloxyacetate);titanium(2+)
CID 159819746
sodium;butanoyl butanoate;hydride
CID 173362700
propanoyl 4-hydroxybutanoate
CID 88799917
butanoyl butanoate;1-chloropentane
CID 174886671
butan-1-ol;hafnium;methanol
CID 154075018
butan-1-ol;methanol;zirconium
CID 175401462
butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697

Frequently Asked Questions

What is the IUPAC name of acetyl butanoate;butan-1-ol;zirconium(3+)?
The IUPAC name of acetyl butanoate;butan-1-ol;zirconium(3+) (CID 87227894) is acetyl butanoate;butan-1-ol;zirconium(3+).
What is the SMILES notation for acetyl butanoate;butan-1-ol;zirconium(3+)?
The canonical SMILES for acetyl butanoate;butan-1-ol;zirconium(3+) is CCCCO.[CH2-]C(=O)OC(=O)CCC.[CH2-]C(=O)OC(=O)CCC.[CH2-]C(=O)OC(=O)CCC.[Zr+3].
What is the InChIKey of acetyl butanoate;butan-1-ol;zirconium(3+)?
The InChIKey is AZMOSYUCJFJXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H9O3.C4H10O.Zr/c3*1-3-4-6(8)9-5(2)7;1-2-3-4-5;/h3*2-4H2,1H3;5H,2-4H2,1H3;/q3*-1;;+3.
What are the key properties of acetyl butanoate;butan-1-ol;zirconium(3+)?
acetyl butanoate;butan-1-ol;zirconium(3+) has a molecular weight of 552.75 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl butanoate;butan-1-ol;zirconium(3+) is sourced from PubChem (CID 87227894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).