dimethyl 2-(phenylmethyl)propanedioate;yttrium

C12H13O4Y- — CID 59952654

IUPACdimethyl 2-(phenylmethyl)propanedioate;yttrium
SMILESCOC(=O)C(Cc1cc[c-]cc1)C(=O)OC.[Y]
InChIInChI=1S/C12H13O4.Y/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9;/h4-7,10H,8H2,1-2H3;/q-1;
InChIKeyQHEHTNFCCZICIE-UHFFFAOYSA-N
MW310.14 g/mol
LogP0.99
Rot. Bonds4

About dimethyl 2-(phenylmethyl)propanedioate;yttrium

dimethyl 2-(phenylmethyl)propanedioate;yttrium (PubChem CID 59952654) has the molecular formula C12H13O4Y- and a molecular weight of 310.14 g/mol. Its IUPAC name is dimethyl 2-(phenylmethyl)propanedioate;yttrium.

Molecular Properties

Compound Namedimethyl 2-(phenylmethyl)propanedioate;yttrium
PubChem CID59952654
Molecular FormulaC12H13O4Y-
Molecular Weight310.14 g/mol
Exact Mass309.99
IUPAC Namedimethyl 2-(phenylmethyl)propanedioate;yttrium
SMILESCOC(=O)C(Cc1cc[c-]cc1)C(=O)OC.[Y]
InChIInChI=1S/C12H13O4.Y/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9;/h4-7,10H,8H2,1-2H3;/q-1;
InChIKeyQHEHTNFCCZICIE-UHFFFAOYSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(phenylmethyl)propanedioate;yttrium?
The IUPAC name of dimethyl 2-(phenylmethyl)propanedioate;yttrium (CID 59952654) is dimethyl 2-(phenylmethyl)propanedioate;yttrium.
What is the SMILES notation for dimethyl 2-(phenylmethyl)propanedioate;yttrium?
The canonical SMILES for dimethyl 2-(phenylmethyl)propanedioate;yttrium is COC(=O)C(Cc1cc[c-]cc1)C(=O)OC.[Y].
What is the InChIKey of dimethyl 2-(phenylmethyl)propanedioate;yttrium?
The InChIKey is QHEHTNFCCZICIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O4.Y/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9;/h4-7,10H,8H2,1-2H3;/q-1;.
What are the key properties of dimethyl 2-(phenylmethyl)propanedioate;yttrium?
dimethyl 2-(phenylmethyl)propanedioate;yttrium has a molecular weight of 310.14 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(phenylmethyl)propanedioate;yttrium is sourced from PubChem (CID 59952654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).