dimethyl 2-benzylpropanedioate

C12H14O4 — CID 10900856

IUPACdimethyl 2-benzylpropanedioate
SMILESCOC(=O)C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyZMYJSOIMFGAQRQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.19
Rot. Bonds4

About dimethyl 2-benzylpropanedioate

dimethyl 2-benzylpropanedioate (PubChem CID 10900856) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is dimethyl 2-benzylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-benzylpropanedioate
PubChem CID10900856
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namedimethyl 2-benzylpropanedioate
SMILESCOC(=O)C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyZMYJSOIMFGAQRQ-UHFFFAOYSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzylpropanedioate?
The IUPAC name of dimethyl 2-benzylpropanedioate (CID 10900856) is dimethyl 2-benzylpropanedioate.
What is the SMILES notation for dimethyl 2-benzylpropanedioate?
The canonical SMILES for dimethyl 2-benzylpropanedioate is COC(=O)C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-benzylpropanedioate?
The InChIKey is ZMYJSOIMFGAQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of dimethyl 2-benzylpropanedioate?
dimethyl 2-benzylpropanedioate has a molecular weight of 222.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzylpropanedioate is sourced from PubChem (CID 10900856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).