ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium

C7H12O4Y-2 — CID 59885136

IUPACethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium
SMILES[CH2-]C.[CH2-]OC(=O)CC(=O)OC.[Y]
InChIInChI=1S/C5H7O4.C2H5.Y/c1-8-4(6)3-5(7)9-2;1-2;/h1,3H2,2H3;1H2,2H3;/q2*-1;
InChIKeyRHNBDBWHSUCMJC-UHFFFAOYSA-N
MW249.07 g/mol
LogP0.72
Rot. Bonds2

About ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium

ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium (PubChem CID 59885136) has the molecular formula C7H12O4Y-2 and a molecular weight of 249.07 g/mol. Its IUPAC name is ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium.

Molecular Properties

Compound Nameethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium
PubChem CID59885136
Molecular FormulaC7H12O4Y-2
Molecular Weight249.07 g/mol
Exact Mass248.98
IUPAC Nameethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium
SMILES[CH2-]C.[CH2-]OC(=O)CC(=O)OC.[Y]
InChIInChI=1S/C5H7O4.C2H5.Y/c1-8-4(6)3-5(7)9-2;1-2;/h1,3H2,2H3;1H2,2H3;/q2*-1;
InChIKeyRHNBDBWHSUCMJC-UHFFFAOYSA-N
XLogP0.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium(3+)
CID 18724307
CID 87726616
CID 87726616
dimethyl propanedioate;methanesulfonic acid
CID 172769091
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202
methyl 4-methyl-3-methylidenepent-4-enoate
CID 89146578
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
CID 172760784
CID 172760784
3-O-(2-aminoethyl) 1-O-methyl propanedioate
CID 57313021
CID 59259624
CID 59259624
methyl 2-[methanidyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 123211502
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560

Frequently Asked Questions

What is the IUPAC name of ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium?
The IUPAC name of ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium (CID 59885136) is ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium.
What is the SMILES notation for ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium?
The canonical SMILES for ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium is [CH2-]C.[CH2-]OC(=O)CC(=O)OC.[Y].
What is the InChIKey of ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium?
The InChIKey is RHNBDBWHSUCMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O4.C2H5.Y/c1-8-4(6)3-5(7)9-2;1-2;/h1,3H2,2H3;1H2,2H3;/q2*-1;.
What are the key properties of ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium?
ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium has a molecular weight of 249.07 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium is sourced from PubChem (CID 59885136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).