acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)

C11H21O4Y5-3 — CID 162178837

IUPACacetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)
SMILESC1CO1.[CH2-]C(=O)CC.[CH2-]C(=O)O.[CH2-]CC.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C4H7O.C3H7.C2H3O2.C2H4O.5Y/c1-3-4(2)5;1-3-2;1-2(3)4;1-2-3-1;;;;;/h2-3H2,1H3;1,3H2,2H3;1H2,(H,3,4);1-2H2;;;;;/q3*-1;;;;;;
InChIKeyMEYOPFPUVPSBRV-UHFFFAOYSA-N
MW661.81 g/mol
LogP1.94
Rot. Bonds1

About acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)

acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium) (PubChem CID 162178837) has the molecular formula C11H21O4Y5-3 and a molecular weight of 661.81 g/mol. Its IUPAC name is acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium).

Molecular Properties

Compound Nameacetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)
PubChem CID162178837
Molecular FormulaC11H21O4Y5-3
Molecular Weight661.81 g/mol
Exact Mass661.67
IUPAC Nameacetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)
SMILESC1CO1.[CH2-]C(=O)CC.[CH2-]C(=O)O.[CH2-]CC.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C4H7O.C3H7.C2H3O2.C2H4O.5Y/c1-3-4(2)5;1-3-2;1-2(3)4;1-2-3-1;;;;;/h2-3H2,1H3;1,3H2,2H3;1H2,(H,3,4);1-2H2;;;;;/q3*-1;;;;;;
InChIKeyMEYOPFPUVPSBRV-UHFFFAOYSA-N
XLogP1.94
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.81
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

potassium butan-2-one
CID 11400740
oxolane;propanoic acid
CID 162183532
butanoic acid;1,4-dioxane
CID 68820092
zinc;oxolane;propane;chloride
CID 131726893
nickel;propanoic acid
CID 54601332
propanoic acid;yttrium
CID 59015039
propanoic acid;dihydrofluoride
CID 173419874
sodium;acetic acid;hydride;oxirane
CID 173167561
hexanoic acid;oxirane
CID 159231946
N,N-dimethylethanamine;oxetane;propanoic acid
CID 172999103
1,4-dioxane;oxalic acid
CID 160983598
1,4-dioxane;propan-2-one
CID 22407776

Frequently Asked Questions

What is the IUPAC name of acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)?
The IUPAC name of acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium) (CID 162178837) is acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium).
What is the SMILES notation for acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)?
The canonical SMILES for acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium) is C1CO1.[CH2-]C(=O)CC.[CH2-]C(=O)O.[CH2-]CC.[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)?
The InChIKey is MEYOPFPUVPSBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O.C3H7.C2H3O2.C2H4O.5Y/c1-3-4(2)5;1-3-2;1-2(3)4;1-2-3-1;;;;;/h2-3H2,1H3;1,3H2,2H3;1H2,(H,3,4);1-2H2;;;;;/q3*-1;;;;;;.
What are the key properties of acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium)?
acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium) has a molecular weight of 661.81 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butan-2-one;oxirane;propane;pentakis(yttrium) is sourced from PubChem (CID 162178837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).