methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)

C13H22BrO8Y3-3 — CID 158769870

IUPACmethyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)
SMILESCOC(=O)CBr.C[CH-]C(=O)O.C[CH-]C(=O)OC.[CH2-]C(=O)OC.[Y].[Y].[Y]
InChIInChI=1S/C4H7O2.C3H5BrO2.2C3H5O2.3Y/c1-3-4(5)6-2;1-6-3(5)2-4;1-3(4)5-2;1-2-3(4)5;;;/h3H,1-2H3;2H2,1H3;1H2,2H3;2H,1H3,(H,4,5);;;/q-1;;2*-1;;;
InChIKeyRJMSFLQMZMRJBD-UHFFFAOYSA-N
MW652.93 g/mol
LogP1.22
Rot. Bonds3

About methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)

methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium) (PubChem CID 158769870) has the molecular formula C13H22BrO8Y3-3 and a molecular weight of 652.93 g/mol. Its IUPAC name is methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium).

Molecular Properties

Compound Namemethyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)
PubChem CID158769870
Molecular FormulaC13H22BrO8Y3-3
Molecular Weight652.93 g/mol
Exact Mass651.77
IUPAC Namemethyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)
SMILESCOC(=O)CBr.C[CH-]C(=O)O.C[CH-]C(=O)OC.[CH2-]C(=O)OC.[Y].[Y].[Y]
InChIInChI=1S/C4H7O2.C3H5BrO2.2C3H5O2.3Y/c1-3-4(5)6-2;1-6-3(5)2-4;1-3(4)5-2;1-2-3(4)5;;;/h3H,1-2H3;2H2,1H3;1H2,2H3;2H,1H3,(H,4,5);;;/q-1;;2*-1;;;
InChIKeyRJMSFLQMZMRJBD-UHFFFAOYSA-N
XLogP1.22
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.93
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromoacetate
CID 10487067
bromozinc(1+);methyl propanoate
CID 59343224
potassium methyl acetate
CID 58140264
chlorobenzene;methyl 2-bromoacetate
CID 87617640
(Z)-2-(bromomethyl)-8-methoxy-8-oxooct-2-enoic acid;yttrium
CID 59245027
dimethyl pentanedioate;hydrochloride
CID 175168861
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
methyl 3-(bromomethyl)but-3-enoate
CID 46201260
methyl 20-bromoicosanoate
CID 155895697
methyl propanoate;dihydrochloride
CID 140968159
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
4,4-difluoropiperidine;methyl 2-bromoacetate;methyl 2-(4,4-difluoropiperidin-1-yl)acetate
CID 157428618

Frequently Asked Questions

What is the IUPAC name of methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)?
The IUPAC name of methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium) (CID 158769870) is methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium).
What is the SMILES notation for methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)?
The canonical SMILES for methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium) is COC(=O)CBr.C[CH-]C(=O)O.C[CH-]C(=O)OC.[CH2-]C(=O)OC.[Y].[Y].[Y].
What is the InChIKey of methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)?
The InChIKey is RJMSFLQMZMRJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O2.C3H5BrO2.2C3H5O2.3Y/c1-3-4(5)6-2;1-6-3(5)2-4;1-3(4)5-2;1-2-3(4)5;;;/h3H,1-2H3;2H2,1H3;1H2,2H3;2H,1H3,(H,4,5);;;/q-1;;2*-1;;;.
What are the key properties of methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium)?
methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium) has a molecular weight of 652.93 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;methyl 2-bromoacetate;methyl propanoate;propanoic acid;tris(yttrium) is sourced from PubChem (CID 158769870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).