2,2-dipropoxyethanone;ethane;yttrium(3+);acetate

C12H23O5Y — CID 159081198

IUPAC2,2-dipropoxyethanone;ethane;yttrium(3+);acetate
SMILESCC(=O)[O-].CCCOC([C-]=O)OCCC.[CH2-]C.[Y+3]
InChIInChI=1S/C8H15O3.C2H4O2.C2H5.Y/c1-3-5-10-8(7-9)11-6-4-2;1-2(3)4;1-2;/h8H,3-6H2,1-2H3;1H3,(H,3,4);1H2,2H3;/q-1;;-1;+3/p-1
InChIKeyBVVNCPFKHGTBIN-UHFFFAOYSA-M
MW336.22 g/mol
LogP0.87
Rot. Bonds7

About 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate

2,2-dipropoxyethanone;ethane;yttrium(3+);acetate (PubChem CID 159081198) has the molecular formula C12H23O5Y and a molecular weight of 336.22 g/mol. Its IUPAC name is 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate.

Molecular Properties

Compound Name2,2-dipropoxyethanone;ethane;yttrium(3+);acetate
PubChem CID159081198
Molecular FormulaC12H23O5Y
Molecular Weight336.22 g/mol
Exact Mass336.06
IUPAC Name2,2-dipropoxyethanone;ethane;yttrium(3+);acetate
SMILESCC(=O)[O-].CCCOC([C-]=O)OCCC.[CH2-]C.[Y+3]
InChIInChI=1S/C8H15O3.C2H4O2.C2H5.Y/c1-3-5-10-8(7-9)11-6-4-2;1-2(3)4;1-2;/h8H,3-6H2,1-2H3;1H3,(H,3,4);1H2,2H3;/q-1;;-1;+3/p-1
InChIKeyBVVNCPFKHGTBIN-UHFFFAOYSA-M
XLogP0.87
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate 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

copper;ethane;ethanone;acetate
CID 23159113
sodium 2-propylperoxyacetate
CID 88670318
butane;titanium(4+);acetate
CID 161379335
propyl (2S)-2-chloro-2-propoxyacetate
CID 91377901
bis(cobalt(2+));propanoate;diacetate
CID 173406713
antimony(3+);propanoate;diacetate
CID 23464193
acetic acid;1-methoxy-2-propoxypropane
CID 159297729
bis(yttrium(3+));diacetate;tetrahydrate
CID 161152203
yttrium(3+);triacetate;hydrate
CID 57376990
zinc;hexane;diacetate
CID 174575867
3-oxo-3-propoxypropanoate
CID 71358122
1-propoxypropan-1-ol;hydrate
CID 174406445

Frequently Asked Questions

What is the IUPAC name of 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate?
The IUPAC name of 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate (CID 159081198) is 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate.
What is the SMILES notation for 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate?
The canonical SMILES for 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate is CC(=O)[O-].CCCOC([C-]=O)OCCC.[CH2-]C.[Y+3].
What is the InChIKey of 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate?
The InChIKey is BVVNCPFKHGTBIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15O3.C2H4O2.C2H5.Y/c1-3-5-10-8(7-9)11-6-4-2;1-2(3)4;1-2;/h8H,3-6H2,1-2H3;1H3,(H,3,4);1H2,2H3;/q-1;;-1;+3/p-1.
What are the key properties of 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate?
2,2-dipropoxyethanone;ethane;yttrium(3+);acetate has a molecular weight of 336.22 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dipropoxyethanone;ethane;yttrium(3+);acetate is sourced from PubChem (CID 159081198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).